ID: ALA1830604

Max Phase: Preclinical

Molecular Formula: C36H30F3N5O3S

Molecular Weight: 669.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C36H30F3N5O3S/c1-24(45)40-28-9-15-31(16-10-28)48(46,47)43-20-18-42(19-21-43)29-11-13-30(14-12-29)44-34(23-35(41-44)36(37,38)39)27-8-17-33-26(22-27)7-6-25-4-2-3-5-32(25)33/h2-17,22-23H,18-21H2,1H3,(H,40,45)

Standard InChI Key:  WKXPHQCJGJHQIH-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: 669.73

Molecular Weight (Monoisotopic): 669.2021

AlogP: 7.33

#Rotatable Bonds: 6

Polar Surface Area: 87.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa: 3.09

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: -1.42

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