ID: ALA2425148

Max Phase: Preclinical

Molecular Formula: C24H27N7OS

Molecular Weight: 461.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1

Standard InChI:  InChI=1S/C24H27N7OS/c1-15-6-12-18(13-7-15)31-20(14-19(29-31)24(2,3)4)26-22(32)25-17-10-8-16(9-11-17)21-27-28-23(33)30(21)5/h6-14H,1-5H3,(H,28,33)(H2,25,26,32)

Standard InChI Key:  LCGWKKYPAXXXPK-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: 461.60

Molecular Weight (Monoisotopic): 461.1998

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 89.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.69

CX Basic pKa: 2.06

CX LogP: 5.69

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -2.21

References

1. Grädler U, Bomke J, Musil D, Dresing V, Lehmann M, Hölzemann G, Greiner H, Esdar C, Krier M, Heinrich T..  (2013)  Fragment-based discovery of focal adhesion kinase inhibitors.,  23  (19): [PMID:23973211] [10.1016/j.bmcl.2013.07.050]

Source

Source(1):

• Scientific Literature