天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 218301-22-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 218301-22-5
Chemical Structure| 218301-22-5
Structure of 218301-22-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 218301-22-5 ]

Related Doc. of [ 218301-22-5 ]

Alternatived Products of [ 218301-22-5 ]
Product Citations

Product Citations

Christian N. Lotz ; Alina Krollenbrock ; Lea Imhof , et al. DOI:

Abstract: Schistosomiasis caused by Schistosoma spp. is a disease that causes a considerable health burden to millions of people worldwide. The limited availability of effective drugs on the market and the increased risk of resistance development due to extensive usage, highlight the urgent need for new antischistosomal drugs. Recent studies have shown that robenidine derivatives, containing an aminoguanidine core, exhibit promising activities against Plasmodium falciparum, motivating further investigation into their efficacy against Schistosoma mansoni, due to their similar habitat and the resulting related cellular mechanisms like the heme detoxification pathway. The conducted phenotypic screening of robenidine and 80 derivatives against newly transformed schistosomula and adult Schistosoma mansoni yielded 11 candidates with low EC50 values for newly transformed schistosomula (1.12–4.63 μM) and adults (2.78–9.47 μM). The structure-activity relationship revealed that electron-withdrawing groups at the phenyl moiety, as well as the presence of methyl groups adjacent to the guanidine moiety, enhanced the activity of derivatives against both stages of Schistosoma mansoni. The two compounds 2,2′-Bis[(3-cyano-4-fluorophenyl)methylene] carbonimidic Dihydrazide Hydrochloride (1) and 2,2′-Bis[(4-difluoromethoxyphenyl) ethylidene] carbonimidic Dihydrazide Hydrochloride (19), were selected for an in vivo study in Schistosoma mansoni-infected mice based on their potency, cytotoxicity, pharmacokinetic-, and physicochemical properties, but failed to reduce the worm burden significantly (worm burden reduction <20%). Thus, robenidine derivatives require further refinements to obtain higher antischistosomal specificity and in vivo activity.

Keywords: Robenidine derivative ; Aminoguanidine ; Schistosoma mansoni ; Drug discovery ; Structure-activity relationship

Purchased from AmBeed: ; ; ; ; ; ; ;

Product Details of [ 218301-22-5 ]

CAS No. :218301-22-5 MDL No. :MFCD01863558
Formula : C8H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :MOFRJTLODZILCR-UHFFFAOYSA-N
M.W : 149.12 Pubchem ID :2769582
Synonyms :

Calculated chemistry of [ 218301-22-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.5
TPSA : 40.86 ?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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.07 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.3 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.303 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 218301-22-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 218301-22-5 ]

* 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.

  • Downstream synthetic route of [ 218301-22-5 ]

[ 218301-22-5 ] Synthesis Path-Downstream   1~3

  • 1
  • 6-chloro-N-(piperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine dihydrochloride [ No CAS ]
  • [ 218301-22-5 ]
  • [ 866206-54-4 ]
  • [ 866206-62-4 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 47 5-((4-(6-Chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluoro benzonitrile The title compound was prepared (392 mg, 41%) from 6-chloro-N-(piperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine dihydrochloride (655 mg, 2.4 mmol) and 2-fluoro-5-formylbenzonitrile (399 mg, 2.7 mmol) by following the general procedure described for Preparation 11. 1H NMR (400 MHz, CDCl3) d 8.43 (s, 1H), 7.63 (m, 1H), 7.55 (m, 1H), 7.16 (m, 1H), 7.00 (s, 1H), 4.93 (d, 1H), 4.19 (m, 1H), 3.50 (s, 2H), 2.83 (d, 2H), 2.23 (dt, 2H), 2.10 (d, 2H), 1.59 (m, 2H); MS (ESI) m/z: Calculated for C19H18ClFN5S, 402.1. Observed: 402.2 (M++1).
EXAMPLE 47 5-((4-(6-Chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluoro benzonitrile The title compound was prepared (392 mg, 41%) from 6-chloro-N-(piperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine dihydrochloride (655 mg, 2.4 mmol) and 2-fluoro-5-formylbenzonitrile (399 mg, 2.7 mmol) by following the general procedure described for Preparation 11. 1H NMR (400 MHz, CDCl3) delta 8.43 (s, 1H), 7.63 (m, 1H), 7.55 (m, 1H), 7.16 (m, 1H), 7.00 (s, 1H), 4.93 (d, 1H), 4.19 (m, 1H), 3.50 (s, 2H), 2.83 (d, 2H), 2.23 (dt, 2H), 2.10 (d, 2H), 1.59 (m, 2H); MS (ESI) m/z: Calculated for C19H18ClFN5S, 402.1; Observed: 402.2 (M++1).
  • 2
  • [ 218301-22-5 ]
  • [ 347174-05-4 ]
  • ethyl 3-(3-cyano-4-fluorobenzylamino)-4-(cyclohexylamino)-benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: SI, Figure 4. General procedure of the reductive amination reactions: synthesis of AA9-AA24 compounds (Tables 1 and 2). The <strong>[347174-05-4]ethyl 3-amino-4-(cyclohexylamino)benzoate</strong> (AA1) and derivatives (1 equiv.)and benzaldehyde (1 equiv) were heated in DCE for 1h at 80 oC in the presence of molecular sieves (4 A), then the mixture was cooled down to room temperature before addition of the NaBH(OAc)3 (1.6 equiv.) in small portions over 3h. The reaction mixture was stirred at room temperature under a nitrogen atmosphere for 17h. The reaction mixture was quenched with aqueous saturated NaHCO3, and the product was extracted with EtOAc. The EtOAc extract was dried (MgSO4), and the solvent was evaporated. The residue was purified by flash-column chromatography on silica gel, using a mixture of solvent of DCM: MeOH (50:1), to provide the desired AA9-AA24 compounds (Tables 1-2).
  • 3
  • [ 22237-13-4 ]
  • [ 218301-22-5 ]
  • 2-fluoro-5-(4-ethoxybenzyl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% 2-Fluoro-5-formylbenzonitrile (10g, 1eq) was dissolved in 100mL 1,4-dioxane, p-toluenesulfonyl hydrazide (13.7g, 1eq) was added, stirred at room temperature for 3 hours, and then added Potassium carbonate (13.9 g, 1.5 eq), 4-ethoxyphenylboronic acid (12.2 g, 1 eq), warmed to 100 C. and stirred for 12 hours. After TLC monitoring the reaction of the raw materials, filter, spin dry the filtrate, add petroleum ether and stir for half an hour, filter, and spin dry the filtrate to obtain 15 g of 2-fluoro-5-(4-ethoxybenzyl)benzonitrile (the yield is 88%).
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 218301-22-5 ]

Fluorinated Building Blocks

Chemical Structure| 1003708-42-6

[ 1003708-42-6 ]

3-Fluoro-5-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 894779-76-1

[ 894779-76-1 ]

4-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-90-2

[ 77532-90-2 ]

5-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 433939-88-9

[ 433939-88-9 ]

2,6-Difluoro-4-formylbenzonitrile

Similarity: 0.88

Chemical Structure| 146137-79-3

[ 146137-79-3 ]

4-Fluoro-3-formylbenzonitrile

Similarity: 0.87

Aryls

Chemical Structure| 1003708-42-6

[ 1003708-42-6 ]

3-Fluoro-5-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 894779-76-1

[ 894779-76-1 ]

4-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-90-2

[ 77532-90-2 ]

5-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 433939-88-9

[ 433939-88-9 ]

2,6-Difluoro-4-formylbenzonitrile

Similarity: 0.88

Chemical Structure| 146137-79-3

[ 146137-79-3 ]

4-Fluoro-3-formylbenzonitrile

Similarity: 0.87

Aldehydes

Chemical Structure| 1003708-42-6

[ 1003708-42-6 ]

3-Fluoro-5-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 894779-76-1

[ 894779-76-1 ]

4-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-90-2

[ 77532-90-2 ]

5-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 433939-88-9

[ 433939-88-9 ]

2,6-Difluoro-4-formylbenzonitrile

Similarity: 0.88

Chemical Structure| 146137-79-3

[ 146137-79-3 ]

4-Fluoro-3-formylbenzonitrile

Similarity: 0.87

Nitriles

Chemical Structure| 1003708-42-6

[ 1003708-42-6 ]

3-Fluoro-5-formylbenzonitrile

Similarity: 0.93

Chemical Structure| 894779-76-1

[ 894779-76-1 ]

4-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 77532-90-2

[ 77532-90-2 ]

5-Fluoro-2-formylbenzonitrile

Similarity: 0.89

Chemical Structure| 433939-88-9

[ 433939-88-9 ]

2,6-Difluoro-4-formylbenzonitrile

Similarity: 0.88

Chemical Structure| 146137-79-3

[ 146137-79-3 ]

4-Fluoro-3-formylbenzonitrile

Similarity: 0.87

; ;