ID: ALA1830603

Max Phase: Preclinical

Molecular Formula: C36H29F3N4O3S

Molecular Weight: 654.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C36H29F3N4O3S/c1-24(44)25-8-15-31(16-9-25)47(45,46)42-20-18-41(19-21-42)29-11-13-30(14-12-29)43-34(23-35(40-43)36(37,38)39)28-10-17-33-27(22-28)7-6-26-4-2-3-5-32(26)33/h2-17,22-23H,18-21H2,1H3

Standard InChI Key:  YKZXMMNAFPCGGM-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: 654.71

Molecular Weight (Monoisotopic): 654.1912

AlogP: 7.58

#Rotatable Bonds: 6

Polar Surface Area: 75.51

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: 7.22

CX LogD: 7.22

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.27

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