ID: ALA2425150

Max Phase: Preclinical

Molecular Formula: C25H28N6O

Molecular Weight: 428.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1

Standard InChI:  InChI=1S/C25H28N6O/c1-17-6-10-21(11-7-17)31-23(14-22(29-31)25(3,4)5)28-24(32)27-19-8-12-20(13-9-19)30-16-26-15-18(30)2/h6-16H,1-5H3,(H2,27,28,32)

Standard InChI Key:  JSUVAYVYZLLXNX-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: 428.54

Molecular Weight (Monoisotopic): 428.2325

AlogP: 5.62

#Rotatable Bonds: 4

Polar Surface Area: 76.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa: 6.62

CX LogP: 5.70

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.85

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