3-(((4-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)-5-(5-fluoro-6-methylpyridin-2-yl)-1H-imidazol-2-yl)methyl)amino)benzonitrile

ID: ALA3634799

Chembl Id: CHEMBL3634799

PubChem CID: 122196359

Max Phase: Preclinical

Molecular Formula: C23H17FN8

Molecular Weight: 424.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)ccc1F

Standard InChI:  InChI=1S/C23H17FN8/c1-14-18(24)6-7-19(29-14)23-22(16-5-8-21-27-13-28-32(21)12-16)30-20(31-23)11-26-17-4-2-3-15(9-17)10-25/h2-9,12-13,26H,11H2,1H3,(H,30,31)

Standard InChI Key:  UAPHBPKVBPVNHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634799

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.44

Molecular Weight (Monoisotopic): 424.1560

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 107.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa: 4.22

CX LogP: 3.22

CX LogD: 3.21

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -2.02

References

1. Krishnaiah M, Jin CH, Sheen YY, Kim DK..  (2015)  Synthesis and biological evaluation of 5-(fluoro-substituted-6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)imidazoles as inhibitors of transforming growth factor-β type I receptor kinase.,  25  (22): [PMID:26483198] [10.1016/j.bmcl.2015.09.058]

Source

Source(1):

• Scientific Literature