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[ CAS No. 3731-53-1 ] {[proInfo.proName]}

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Chemical Structure| 3731-53-1
Chemical Structure| 3731-53-1
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Product Citations

Product Citations

Ingraham, Charles H. IV ; Stalinska, Joanna ; Carson, Sean C. , et al. DOI: PubMed ID:

Abstract: Glioblastomas are highly aggressive brain tumors for which therapeutic options are very limited. In a quest for new anti-glioblastoma drugs, we focused on specific structural modifications to the benzoyl-phenoxy-acetamide (BPA) structure present in a common lipid-lowering drug, fenofibrate, and in our first prototype glioblastoma drug, PP1. Here, we propose extensive computational analyses to improve the selection of the most effective glioblastoma drug candidates. Initially, over 100 structural BPA variations were analyzed and their physicochemical properties, such as water solubility (- logS), calculated partition coefficient (ClogP), probability for BBB crossing (BBB_SCORE), probability for CNS penetration (CNS-MPO) and calculated cardiotoxicity (hERG), were evaluated. This integrated approach allowed us to select pyridine variants of BPA that show improved BBB penetration, water solubility, and low cardiotoxicity. Herein the top 24 compounds were synthesized and analyzed in cell culture. Six of them demonstrated glioblastoma toxicity with IC50 ranging from 0.59 to 3.24 μM. Importantly, one of the compounds, HR68, accumulated in the brain tumor tissue at 3.7 ± 0.5 μM, which exceeds its glioblastoma IC50 (1.17 μM) by over threefold.

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Product Details of [ 3731-53-1 ]

CAS No. :3731-53-1 MDL No. :MFCD00006449
Formula : C6H8N2 Boiling Point : -
Linear Structure Formula :NH2CH2(C5H4N) InChI Key :TXQWFIVRZNOPCK-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :77317
Synonyms :
Chemical Name :Pyridin-4-ylmethanamine

Calculated chemistry of [ 3731-53-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.91
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -0.14
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 18.8 mg/ml ; 0.174 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 115.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.07 mg/ml ; 0.00991 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3731-53-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3731-53-1 ]

* 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.

  • Downstream synthetic route of [ 3731-53-1 ]

[ 3731-53-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 3731-53-1 ]
  • [ 16097-62-4 ]
  • 2-[(pyridin-4-ylmethyl)-amino]-6-trifluoromethyl-pyrimidin-4-ol [ No CAS ]
  • 2
  • [ 3731-53-1 ]
  • [ 6971-44-4 ]
  • 3
  • [ 3731-53-1 ]
  • [ 6345-43-3 ]
  • [ 691003-11-9 ]
  • 4
  • [ 3731-53-1 ]
  • [ 57933-83-2 ]
  • [ 42835-25-6 ]
  • [ 195191-84-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; EXAMPLE 3 9-fluoro-6,7-dihydro-5-methyl-N-[(4-pyridyl)methyl]-1-oxo-1H,5H-benzo-[i,j]quinolizine-2-carboxamide <strong>[42835-25-6]Flumequine</strong> (0.46 g) and dichloromethane (16.3 ml) were combined under nitrogen and cooled to 0 C. Triethylamine (0.27 ml) was then added dropwise, followed by isopropenylchloroformate (0.21 ml) and the whole stirred for 60 minutes. 4-(Aminomethyl)pyridine (0.2 ml) was then added and the reaction stirred for 20 h, after which time it was diluted with dichloromethane, washed with water (3 times), dried (MgSO4), concentrated in vacuo and triturated with acetone to give the title compound (0.49 g) as a yellow solid. TLC Rf =0.43 (10% MeOH/CH2 Cl2) m.p.=199-200 C.
  • 5
  • [ 4795-29-3 ]
  • [ 7154-73-6 ]
  • [ 2038-03-1 ]
  • [ 4572-03-6 ]
  • [ 27757-85-3 ]
  • [ 109-12-6 ]
  • [ 3731-53-1 ]
  • [ 107-10-8 ]
  • [ 7663-77-6 ]
  • [ 6628-04-2 ]
  • [ 2620-50-0 ]
  • polystyrene carboxaldehyde resin [ No CAS ]
  • [ 5071-96-5 ]
  • [ 617-89-0 ]
  • [ 28466-26-4 ]
  • [ 42185-03-5 ]
  • [ 453-71-4 ]
  • [ 19293-58-4 ]
  • [ 75-04-7 ]
  • [ 62-53-3 ]
  • [ 1003-03-8 ]
  • [ 51387-90-7 ]
  • [ 74-89-5 ]
  • [ 100-46-9 ]
  • [ 4152-90-3 ]
  • [ 68-41-7 ]
  • C9H8FN2O3Pol [ No CAS ]
  • C10H10FN2O3Pol [ No CAS ]
  • C11H12FN2O3Pol [ No CAS ]
  • C14H10FN2O3Pol [ No CAS ]
  • C11H8FN4O3Pol [ No CAS ]
  • C12H8FN4O3Pol [ No CAS ]
  • C13H10FN2O4Pol [ No CAS ]
  • C15H12FN2O3Pol [ No CAS ]
  • C14H11FN3O3Pol [ No CAS ]
  • C13H14FN2O3Pol [ No CAS ]
  • C13H10FN2O3PolS [ No CAS ]
  • C13H16FN2O4Pol [ No CAS ]
  • C13H14FN2O4Pol [ No CAS ]
  • C16H14FN2O4Pol [ No CAS ]
  • C11H9FN3O5Pol [ No CAS ]
  • C15H11ClFN2O3Pol [ No CAS ]
  • C17H17FN3O3Pol [ No CAS ]
  • C14H17FN3O3Pol [ No CAS ]
  • C14H17FN3O4Pol [ No CAS ]
  • C15H19FN3O3Pol [ No CAS ]
  • C16H12FN2O5Pol [ No CAS ]
  • C18H13FN3O3Pol [ No CAS ]
  • C15H17FN3O4Pol [ No CAS ]
  • C16H22FN4O3Pol [ No CAS ]
YieldReaction ConditionsOperation in experiment
A library of compounds in which R4 was various groups having the formula [CONHR ?] was prepared by the process described above using 4-fluoro-3-nitrobenzoic acid, as follows: [72] Aldehyde resin was mixed with a primary amine (R17-NH2) in [DICHLOROETHANE] (DCE), triethylorthoformate (TEOF), and DMF (containing [1%] acetic acid) in a 1: 1: 1 ratio. After shaken overnight, sodium triacetoxyborohydride (20 eq. ) dissolved in DMF was added (Abdel-Magid, A. F. , et al., Tetrahedron Lett, 3 1: 5595-5598 (1990) ). After the mixture was shaken at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL), [MEOH] [(3 X 5] mL), DMF [(3 X 5] mL), [MEOH] [(3 X 5] mL), and [CH2CL2] [(3 X 5] mL). The resin was washed twice with 5 mL DMF containing [1%] Hunig's base. To the filtered resin was added a mixture of 4-fluoro-3-nitrobenzoic acid (FNBA, 10 eq. ) and diisopropylcarbodiimide (DIC, 5 eq. ) in 2: 1 DMF : DCM. After shaking at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL) and [CH2C12] (3 x 5 mL). [73] The resin was shaken with a primary amine [(R2-NH2)] in DMF for 8 hrs, filtered, and washed with DMF (6 x 5 mL), [MEOH] [(3 X 5] mL), and CH2C12 (3 x 5 mL). The aryl nitro group was reduced by the addition of tin (II) chloride dihydrate (20 eq. , >2 M) and N-methyl morpholine (NMM, 20 eq. ) in N-methyl pyrrolidinone (NMP). After shaken at room temperature overnight, the resin was filtered and washed with NMP (3 x 5 mL), [MEOH] (3 x 5 mL), and [CH2CI2 (3 X 5] mL). The resulting resin was shaken at room temperature with cyanogen bromide (5 eq. ) overnight, filtered, and washed with CH2Cl2 (3 x 5 mL), [MEOH] (3 x 5 mL), and CH2CI2 (3 x 5 mL). To produce a free amine, the resin was shaken for 30 min. in CHCl2 with the addition of sodium methoxide in methanol, filtered, and washed with CH2Cl2 [(4 X 5] mL). [[74]] In the final diversification step, the resin was heated at 500 C in DMF with a mono- substituted epoxide [[RLCH (-CH2O-)].] After shaking for 2 to 4 days the resin was filtered and washed with DMF (5 x 5 mL), [MEOH] [(3 X 5] mL), and CH2Cl2 (3 x 5 mL). T he resin-bound benzimidazole was cleaved from the solid-support by treatment with TFA: [CH2C12] (2: 3) for 1 hour at room temperature.
  • 6
  • [ 3731-53-1 ]
  • [ 74205-82-6 ]
  • N,N-bis((1H-1,2,4-triazol-1-yl)methyl)-pyridin-4-amine [ No CAS ]
  • 7
  • [ 3731-53-1 ]
  • [ 908240-50-6 ]
  • [ 1352995-30-2 ]
YieldReaction ConditionsOperation in experiment
63% With triethylamine; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; 2-Chloro-N-(pyridin-4-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine (B-3)To a solution of B-2 (500 mg, 2.50 mmol) in 12.5 mL of anhydrous DMF at RT under N2 was added 4-(aminomethyl)pyridine (0.278 mL, 2.75 mmol) followed by triethylamine (523 muL, 3.75 mmol). After stirring for several hours, the mixture was diluted with sat. aqueous NaHCO3 solution and extracted several times with EtOAc. The organic layers were combined and washed with sat. aqueous NaHCO3 solution, water, then brine, then dried with Na2SO4 and concentrated. The aqueous layers were combined and reextracted several times with 4:1 CHCl3-isopropanol; the organic layers were combined with the EtOAc extraction and concentrated. The residue was adsorbed onto silica gel and then purified by gradient elution on silica gel (0 to 100percent (25percent 20:1:1 EtOH:NH4OH:H2O-75percent EtOAc) in hexanes) to yield 426 mg (63percent) of B-3 as a dark brown solid. Data for B-3: 1HNMR (500 MHz, DMSO-d6) delta 9.71 (m, 1H), 9.05 (s, 1H), 8.68 (d, 1H), 8.52 (d, 2H), 8.20 (d, 1H), 7.37 (d, 2H), 4.80 (d, 2H) ppm. HRMS (ES) calculated M+H for C13H11ClN5: 272.0698. Found: 272.0696.
  • 8
  • [ 3731-53-1 ]
  • [ 161622-05-5 ]
  • [ 1415400-88-2 ]
YieldReaction ConditionsOperation in experiment
90% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; triethylamine; In dichloromethane; acetonitrile; at 20℃; General procedure: A mixture of 1 mmol (1 equiv.) of carboxylic acids, 1.4 mmol (1.4 equiv.) of amine, 552 mg (1.8 equiv.) of PyBOP and 2 mL of triethylamine was stirred overnight at room temperature in 40 ml of a 1:1 mixture of CH2Cl2 and CH3CN. After solvent evaporation, the crude product was purified by column chromatography on silica (CHCl3:CH3CH2OH = 9:1) resulting in yellow thick oil that slowly crystallized.
  • 9
  • [ 3731-53-1 ]
  • [ 56844-12-3 ]
  • 6-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine [ No CAS ]
  • 10
  • [ 3731-53-1 ]
  • [ 56844-12-3 ]
  • 6-bromo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% In isopropyl alcohol; at 80℃; for 1h;Inert atmosphere; General procedure: Compound 1 (1.00 g, 4.01 mmol) was mixed with the benzylamine (2-3 eq.) and i-PrOH (2-10 mL) and agitated at 80 C for 1-50 h, under nitrogen atmosphere. Then the mixture was cooled to rt, concentrated in vacuo, diluted with water (50 mL) and diethyl ether (100 mL) or EtOAc (100 mL). After phase separation, the water phase was extracted with more diethyl ether (2×50 mL) or EtOAc (2×50 mL). The combined organic phases were washed with saturated aq NaCl solution (25-50 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo. The crude oil was purified by drying under reduced pressure to constant weight, by silica-gel column chromatography or crystallized as specified for each individual compound.
  • 11
  • [ 3731-53-1 ]
  • [ 120085-99-6 ]
  • 2,9-bis[4-(((pyridin-4-yl)methyl)iminomethyl)phenyl]-1,10-phenanthroline [ No CAS ]
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