ID: ALA2024693

Max Phase: Preclinical

Molecular Formula: C20H17N5O

Molecular Weight: 343.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(-n2nc3c(c2-c2ccc4nc[nH]c(=O)c4c2)CCC3)n1

Standard InChI:  InChI=1S/C20H17N5O/c1-12-4-2-7-18(23-12)25-19(14-5-3-6-17(14)24-25)13-8-9-16-15(10-13)20(26)22-11-21-16/h2,4,7-11H,3,5-6H2,1H3,(H,21,22,26)

Standard InChI Key:  LJGUXIRWUQBCMY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 343.39

Molecular Weight (Monoisotopic): 343.1433

AlogP: 2.97

#Rotatable Bonds: 2

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa: 4.77

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.34

References

1. Boys ML, Bian F, Kramer JB, Chio CL, Ren XD, Chen H, Barrett SD, Sexton KE, Iula DM, Filzen GF, Nguyen MN, Angell P, Downs VL, Wang Z, Raheja N, Ellsworth EL, Fakhoury S, Bratton LD, Keller PR, Gowan R, Drummond EM, Maiti SN, Hena MA, Lu L, McConnell P, Knafels JD, Thanabal V, Sun F, Alessi D, McCarthy A, Zhang E, Finzel BC, Patel S, Ciotti SM, Eisma R, Payne NA, Gilbertsen RB, Kostlan CR, Pocalyko DJ, Lala DS..  (2012)  Discovery of a series of 2-(1H-pyrazol-1-yl)pyridines as ALK5 inhibitors with potential utility in the prevention of dermal scarring.,  22  (10): [PMID:22542194] [10.1016/j.bmcl.2012.04.013]

Source

Source(1):

• Scientific Literature