ID: ALA1830613

Max Phase: Preclinical

Molecular Formula: C37H28ClF3N4O2

Molecular Weight: 653.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1cc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)ccc1Cl

Standard InChI:  InChI=1S/C37H28ClF3N4O2/c1-23(46)32-21-27(9-15-33(32)38)36(47)44-18-16-43(17-19-44)28-10-12-29(13-11-28)45-34(22-35(42-45)37(39,40)41)26-8-14-31-25(20-26)7-6-24-4-2-3-5-30(24)31/h2-15,20-22H,16-19H2,1H3

Standard InChI Key:  WGQXXQZQIZXNMC-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: 653.10

Molecular Weight (Monoisotopic): 652.1853

AlogP: 8.68

#Rotatable Bonds: 5

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 8.07

CX LogD: 8.07

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.14

References

1. Lee SL, Hsu EC, Chou CC, Chuang HC, Bai LY, Kulp SK, Chen CS..  (2011)  Identification and characterization of a novel integrin-linked kinase inhibitor.,  54  (18): [PMID:21823616] [10.1021/jm2007744]

Source

Source(1):

• Scientific Literature