ID: ALA1830602

Max Phase: Preclinical

Molecular Formula: C35H26F3N5O3

Molecular Weight: 621.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1

Standard InChI:  InChI=1S/C35H26F3N5O3/c36-35(37,38)33-22-32(25-10-15-31-24(20-25)9-8-23-4-1-2-7-30(23)31)42(39-33)28-13-11-27(12-14-28)40-16-18-41(19-17-40)34(44)26-5-3-6-29(21-26)43(45)46/h1-15,20-22H,16-19H2

Standard InChI Key:  KKJRYBKVWVEPGB-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: 621.62

Molecular Weight (Monoisotopic): 621.1988

AlogP: 7.74

#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: 7.85

CX LogD: 7.84

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -1.34

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