ID: ALA1830605

Max Phase: Preclinical

Molecular Formula: C34H26F3N5O4S

Molecular Weight: 657.67

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)cc1

Standard InChI:  InChI=1S/C34H26F3N5O4S/c35-34(36,37)33-22-32(25-7-16-31-24(21-25)6-5-23-3-1-2-4-30(23)31)41(38-33)27-10-8-26(9-11-27)39-17-19-40(20-18-39)47(45,46)29-14-12-28(13-15-29)42(43)44/h1-16,21-22H,17-20H2

Standard InChI Key:  MNBBPKYMQJNZPB-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: 657.67

Molecular Weight (Monoisotopic): 657.1658

AlogP: 7.28

#Rotatable Bonds: 6

Polar Surface Area: 101.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.09

CX LogP: 7.60

CX LogD: 7.60

Aromatic Rings: 6

Heavy Atoms: 47

QED Weighted: 0.11

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