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[ CAS No. 530-62-1 ] {[proInfo.proName]}

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Chemical Structure| 530-62-1
Chemical Structure| 530-62-1
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Product Citations

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Kim, Jaejeong ; Kang, Changyu ; Jung, Yunjin DOI:

Abstract: Purpose: In our previous study, (RLZ) azo-linked to (RAS) was prepared as a colon-targeted RLZ prodrug against rat colitis. However, was not a satisfactory colon-targeted prodrug because of its non-negligible systemic absorption, leading to low colonic delivery efficiency and the ability to limit the systemic absorption of RLZ. This study aimed to improve the colon specificity and anticolitic activity of . Methods: (SA) was conjugated with the acidic amino acids (Asp) and (Glu) and subsequently azo-coupled with to yield Asp-conjugated (RAS-Asp) and Glu-conjugated (RAS-Glu). Results: Amino acid-conjugated lowered the distribution coefficient and cell permeability of while exhibiting a release profile of RLZ similar to that of in the cecal contents. Upon oral gavage, amino acid-conjugated delivered a larger amount of RLZ to the cecum than . The ability of amino acid-conjugated to limit the systemic absorption of RLZ was greater than that of . No significant differences were observed in the colon-specific performance between RAS-Asp and RAS-Glu. In a DNBS-induced rat colitis model, amino acid-conjugated was more effective than in ameliorating colonic damage and inflammation and modulating the anti-inflammatory GSK3β-IL-10 pathway in the inflamed colon, without a significant difference between RAS-Asp and RAS-Glu. Conclusion: Conjugation of acidic amino acids with improved the colon specificity, anticolitic activity, and safety of . N-Salicyloyl acidic amino acids may act as high-performance colon-specific promiety for a candidate drug modifiable to a colon-targeted prodrug with an azo bond as a colon-specific link.

Keywords: ; Colon-targeted prodrug ; Colitis ; Acidic amino acids ; High performance colon-specific promoiety

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Kang, Changyu ; Kim, Jaejeong ; Jeong, Yeonhee , et al. DOI:

Abstract: Background/Objectives: In addition to oncological applications, poly(ADP-ribose) polymerase (PARP) inhibitors have potential as anti-inflammatory agents. Colon-targeted delivery of PARP inhibitors has been evaluated as a pharmaceutical strategy to enhance their safety and therapeutic efficacy against gut inflammation. Methods: Colon-targeted PARP inhibitors 5-aminoisoquinoline (5-AIQ) and 3-aminobenzamide (3-AB) were designed and synthesized by azo coupling with salicylic acid (SA), yielding 5-AIQ azo-linked with SA (AQSA) and 3-AB azo-linked with SA (ABSA). Additional conjugation of AQSA with acidic amino acids yielded glutamic acid-conjugated AQSA (AQSA-Glu) and aspartic acid-conjugated AQSA, which further increased the hydrophilicity of AQSA. Results: The distribution coefficients of PARP inhibitors were lowered by chemical modifications, which correlated well with drug permeability via the Caco-2 cell monolayer. All derivatives were effectively converted to their corresponding PARP inhibitors in the cecal contents. Compared with observations in the oral administration of PARP inhibitors, AQSA-Glu and ABSA resulted in the accumulation of much greater amounts of each PARP inhibitor in the cecum. ABSA accumulated mesalazine (5-ASA) in the cecum to a similar extent as sulfasalazine (SSZ), a colon-targeted 5-ASA prodrug. In the DNBS-induced rat colitis model, AQSA-Glu enhanced the anticolitic potency of 5-AIQ. Furthermore, ABSA was more effective against rat colitis than SSZ or AQSA-Glu, and the anticolitic effects of AQSA-Glu were augmented by combined treatment with a colon-targeted 5-ASA prodrug. In addition, the colon-targeted delivery of PARP inhibitors substantially reduced their systemic absorption. Conclusions: Colon-targeted PARP inhibitors may improve the therapeutic and toxicological properties of inhibitors and synergize the anticolitic effects of 5-ASA.

Keywords: poly(ADP-ribose) polymerase inhibitor ; colon-targeted drug delivery ; colitis ; mesalazine ; prodrug

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Canale, Vittorio ; Kaminski, Michal ; Trybala, Wojciech , et al. DOI:

Abstract: A solid-state approach was used to synthesize compound PZ-1190, a multitarget ligand for serotonin and dopamine receptors with potential antipsychotic activity in rodents. Compared to the classical batch synthesis approach, the developed multistep mechanochem. protocol improved the overall yield (from 32% to 56%), reduced the reaction time (from 42 to 4 h), and decreased the use of toxic reagents and organic solvents. All synthesized intermediates and PZ-1190 were isolated in high purity by extraction without the requirement of chromatog. purification PZ-1190 was obtained in high enantiomeric purity (≥99% ee) with no impact of grinding processes on the integrity of stereocenter. The described procedures represent rare examples of mechanochem. reduction of a carboxylic function, which might open up the possibility to obtain crucial β- and γ-amino alcs. in a sustainable manner. The oxidation of an aliphatic alc. into an aldehyde using mechanochem. has also been reported for the first time. The obtained results confirmed the suitability of mechanochem. as a sustainable and efficient method of synthesizing candidates for preclin. development.

Keywords: Azinesulfonamide derivatives ; Multistep mechanochemicalsynthesis ; Medicinal mechanochemistry ; Green chemistry ; Antipsychotic agents

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Kim, Jaejeong ; Kang, Changyu ; Yoo, Jin-Wook , et al. DOI: PubMed ID:

Abstract: In our previous study, riluzole azo-linked to salicylic acid (RAS) was prepared as a colon-targeted prodrug of riluzole (RLZ) to facilitate the repositioning of RLZ as an anticolitic drug. RAS is more effective against rat colitis than RLZ and sulfasalazine, currently used as an anti-inflammatory bowel disease drug. The aim of this study is to further improve colon specificity, anticolitic potency, and safety of RAS. N-succinylaspart-1-ylRLZ (SAR) and N-succinylglutam-1-ylRLZ (SGR) were synthesized and evaluated as a ""me-better"" colon-targeted prodrug of RLZ against rat colitis. SAR but not SGR was converted to RLZ in the cecal contents, whereas both conjugates remained intact in the small intestine. When comparing the colon specificity of SAR with that of RAS, the distribution coefficient and cell permeability of SAR were lower than those of RAS. In parallel, oral SAR delivered a greater amount of RLZ to the cecum of rats than oral RAS. In a DNBS-induced rat model of colitis, oral SAR mitigated colonic damage and inflammation and was more potent than oral RAS. Moreover, upon oral administration, SAR had a greater ability to limit the systemic absorption of RLZ than RAS, indicating a reduced risk of systemic side effects of SAR. Taken together, SAR may be a "me-better" colon-targeted prodrug of RLZ to improve the safety and anticolitic potency of RAS, an azo-type colon-targeted prodrug of RLZ.

Keywords: riluzole ; colon-targeted drug delivery ; colitis ; prodrug ; N-succinylated acidic amino acids

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Tian, Gui-Long ; Hsieh, Chia-Ju ; Taylor, Michelle , et al. DOI: PubMed ID:

Abstract: A series of bitopic ligands based on Fallypride with a flexible secondary binding fragment (SBF) were prepared with the goal of preparing a D3R-selective compound The effect of the flexible linker ((R,S)-trans-2a-d), SBFs ((R,S)-trans-2h-j), and the chirality of orthosteric binding fragments (OBFs) ((S,R)-trans-d, (S,R)-trans-i, (S,S)-trans-d, (S,S)-trans-i, (R,R)-trans-d, and (R,R)-trans-i) were evaluated in in vitro binding assays. Computational chem. studies revealed that the interaction of the fragment binding to the SBF increased the distance between the pyrrolidine nitrogen and ASP1103.32 of the D3R, thereby reducing the D3R affinity to a suboptimal level.

Keywords: dopamine 2 receptor ; dopamine 3 receptor ; flexible linker ; bitopic ligands ; molecular dynamic simulation

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Product Details of [ 530-62-1 ]

CAS No. :530-62-1 MDL No. :MFCD00005286
Formula : C7H6N4O Boiling Point : -
Linear Structure Formula :(C3N2H3)2CO InChI Key :PFKFTWBEEFSNDU-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :68263
Synonyms :
Chemical Name :Di(1H-imidazol-1-yl)methanone

Calculated chemistry of [ 530-62-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.65
TPSA : 52.71 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : -0.16
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : 0.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.23
Solubility : 9.57 mg/ml ; 0.059 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 52.2 mg/ml ; 0.322 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 21.5 mg/ml ; 0.132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 530-62-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P202-P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313-P363-P405-P501 UN#:3263
Hazard Statements:H302-H314-H360 Packing Group:Ⅱ
GHS Pictogram:

Applications of [ 530-62-1 ]

CDI Crosslinker (CAS: 530-62-1) can be used in the preparation of AT9283 (CAS: 896466-04-9). AT9283 effectively inhibits both Aurora A and B kinases and has demonstrated the ability to halt tumor growth across various tumor models.

Application In Synthesis of [ 530-62-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 530-62-1 ]
  • Downstream synthetic route of [ 530-62-1 ]

[ 530-62-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 15403-22-2 ]
  • [ 106-95-6 ]
  • [ 530-62-1 ]
  • [ 113100-86-0 ]
Reference： [1] Patent: US2002/65308, 2002, A1,
  • 2
  • [ 17626-40-3 ]
  • [ 530-62-1 ]
  • [ 221289-88-9 ]
YieldReaction ConditionsOperation in experiment
24% for 16 h; Inert atmosphere To a stined solution of 3, 4-diammobenzanitrile (IC; 200 mg, 1.5 mmol) in THF (10 mL) under argon atmosphere was added carbonyl diimidazole (243 mg, 1.5 mmol) at RT and stirred for 16 h. The volatile were concentrated raider reduced pressure. The crude material was purified by silica gel column chromatography (eiuent: 40percent Acetone Hexane) to afford compound ID (60 mg, 0.37 mmol, 24percent) as an off-white solid. H NMR (400 MHz, DMSO- : δ 11.16 (b s; IH), 11.04 (br s, IH), 7.39 (dd, 7= 8. L 1.6 Hz, IH), 7.30 (s, IH), 7.06 (d, 7 = 8.2 Hz. IH).
1.5 g at 0 - 25℃; for 18 h; To a stirred solution of 3,4-diaminobenzonitrile (1 .40 g, 10.5 mmol) in tetrahydrofuran (70 mL) at 0 °C was added 1 ,1’-carbonyldiimidazole (2.22 g, 13.7 mmol), then the mixture was warmed to 25 °C and stirred for 18 h. The mixture was treated with ethyl acetate (100 mL), washed with 1 N HCI (20 mL x 2) and saturated aqueous sodium chloride solution (30 mL), then dried over anhydrous sodium sulfate,filtered and concentrated to give 2-oxo-1 ,3-dihydrobenzimidazole-5-carbonitrile (1 .50 g) as a pale yellow solid, which was used in next step directly.
0.211 g at 125℃; for 2 h; Step a. To a solution of 3,4-diaminobenzonitrile (CAS Number 17626-40-3; 0.400 g, 3.00 mmol) in toluene (5 ml) was added CDI (0.633 g, 3.907 mmol) at rt. The resulting reaction mixture was heated at 125°C for 2 h. The resulting reaction mixture was diluted with water (100 ml) and basified using 1M NaOH solution. The resulting mixture was extracted with EtOAc (3 x 100 ml) and the combined organic layer was dried over Na2S04, filtered and concentrated under reduced pressure yielding 2- oxo-2,3-dihydro-lH-benzo[d]imidazole-5-carbonitrile (0.211 g, 1.327 mmol). LCMS: Method F, 4.066 min, MS: ES- 158.00; NMR (400 MHz, DMSO-d6) δ ppm: 11.19 (s, 1 H), 11.06 (s, 1 H), 7.40 (dd, J=8.0, 1.2 Hz, 1 H), 7.31 (d, J=1.2 Hz, 1 H), 7.07 (d, J=8.0 Hz, 1 H).
Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3719 - 3742
[2] Patent: WO2017/117393, 2017, A1, . Location in patent: Page/Page column 263
[3] Patent: EP2003132, 2008, A1, . Location in patent: Page/Page column 23
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 17, p. 5392 - 5395
[5] Patent: WO2018/81167, 2018, A1, . Location in patent: Page/Page column 244
[6] Patent: WO2018/60742, 2018, A1, . Location in patent: Page/Page column 62-63
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A879598[ 181517-09-9 ]

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Reason: Stable Isotope

; ;