ID: ALA1830609

Max Phase: Preclinical

Molecular Formula: C35H28F3N5O5S

Molecular Weight: 687.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1

Standard InChI:  InChI=1S/C35H28F3N5O5S/c1-48-32-21-28(43(44)45)13-15-33(32)49(46,47)41-18-16-40(17-19-41)26-9-11-27(12-10-26)42-31(22-34(39-42)35(36,37)38)25-8-14-30-24(20-25)7-6-23-4-2-3-5-29(23)30/h2-15,20-22H,16-19H2,1H3

Standard InChI Key:  LOSSUDVGUBSCBP-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: 687.70

Molecular Weight (Monoisotopic): 687.1763

AlogP: 7.29

#Rotatable Bonds: 7

Polar Surface Area: 110.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.09

CX LogP: 7.44

CX LogD: 7.44

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.10

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