ID: ALA1830610

Max Phase: Preclinical

Molecular Formula: C36H28F3N5O2

Molecular Weight: 619.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C36H28F3N5O2/c37-36(38,39)33-22-32(27-11-16-31-26(21-27)10-5-23-3-1-2-4-30(23)31)44(41-33)29-14-12-28(13-15-29)42-17-19-43(20-18-42)35(46)25-8-6-24(7-9-25)34(40)45/h1-16,21-22H,17-20H2,(H2,40,45)

Standard InChI Key:  WWNKMHYQZLUIEB-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: 619.65

Molecular Weight (Monoisotopic): 619.2195

AlogP: 6.93

#Rotatable Bonds: 5

Polar Surface Area: 84.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.97

CX Basic pKa: 4.10

CX LogP: 6.76

CX LogD: 6.76

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -1.13

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