ID: ALA1830607

Max Phase: Preclinical

Molecular Formula: C35H25ClF3N5O3

Molecular Weight: 656.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1

Standard InChI:  InChI=1S/C35H25ClF3N5O3/c36-30-14-8-25(20-32(30)44(46)47)34(45)42-17-15-41(16-18-42)26-9-11-27(12-10-26)43-31(21-33(40-43)35(37,38)39)24-7-13-29-23(19-24)6-5-22-3-1-2-4-28(22)29/h1-14,19-21H,15-18H2

Standard InChI Key:  HXLSMKUHFUVNEY-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: 656.06

Molecular Weight (Monoisotopic): 655.1598

AlogP: 8.39

#Rotatable Bonds: 5

Polar Surface Area: 84.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 8.45

CX LogD: 8.45

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: -1.45

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