ID: ALA1830615

Max Phase: Preclinical

Molecular Formula: C36H26F3N5O

Molecular Weight: 601.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C36H26F3N5O/c37-36(38,39)34-22-33(28-11-16-32-27(21-28)10-9-25-3-1-2-4-31(25)32)44(41-34)30-14-12-29(13-15-30)42-17-19-43(20-18-42)35(45)26-7-5-24(23-40)6-8-26/h1-16,21-22H,17-20H2

Standard InChI Key:  BXDVLCXXVHPEAS-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: 601.63

Molecular Weight (Monoisotopic): 601.2089

AlogP: 7.70

#Rotatable Bonds: 4

Polar Surface Area: 65.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 7.76

CX LogD: 7.76

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.29

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