ID: ALA562233

Max Phase: Preclinical

Molecular Formula: C23H19F3N4O4S

Molecular Weight: 504.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H19F3N4O4S/c24-23(25,26)18-4-2-1-3-16(18)13-30-20-10-7-15(21(31)32)11-19(20)29-22(30)28-12-14-5-8-17(9-6-14)35(27,33)34/h1-11H,12-13H2,(H,28,29)(H,31,32)(H2,27,33,34)

Standard InChI Key:  OGIFZSUIVPCFBC-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: 504.49

Molecular Weight (Monoisotopic): 504.1079

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 127.31

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.15

CX Basic pKa: 6.71

CX LogP: 2.59

CX LogD: 1.84

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.62

References

1. Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R..  (2009)  Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors.,  19  (13): [PMID:19481450] [10.1016/j.bmcl.2009.05.040]

Source

Source(1):

• Scientific Literature