ID: ALA1830601

Max Phase: Preclinical

Molecular Formula: C34H25F3N6O6S

Molecular Weight: 702.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C34H25F3N6O6S/c35-34(36,37)33-21-30(24-7-13-29-23(19-24)6-5-22-3-1-2-4-28(22)29)41(38-33)26-10-8-25(9-11-26)39-15-17-40(18-16-39)50(48,49)32-14-12-27(42(44)45)20-31(32)43(46)47/h1-14,19-21H,15-18H2

Standard InChI Key:  PHESLMGPFUTOIG-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: 702.67

Molecular Weight (Monoisotopic): 702.1508

AlogP: 7.19

#Rotatable Bonds: 7

Polar Surface Area: 144.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.09

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -1.44

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