ID: ALA1830600

Max Phase: Preclinical

Molecular Formula: C35H29F3N4O3S

Molecular Weight: 642.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C35H29F3N4O3S/c1-45-29-13-15-30(16-14-29)46(43,44)41-20-18-40(19-21-41)27-9-11-28(12-10-27)42-33(23-34(39-42)35(36,37)38)26-8-17-32-25(22-26)7-6-24-4-2-3-5-31(24)32/h2-17,22-23H,18-21H2,1H3

Standard InChI Key:  KOCCDPRSHIWREA-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: 642.70

Molecular Weight (Monoisotopic): 642.1912

AlogP: 7.38

#Rotatable Bonds: 6

Polar Surface Area: 67.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.09

CX LogP: 7.50

CX LogD: 7.50

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -1.26

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