ID: ALA549533

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O4S

Molecular Weight: 503.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H20F3N3O4S/c1-35(33,34)18-9-6-15(7-10-18)13-28-23-29-20-12-16(22(31)32)8-11-21(20)30(23)14-17-4-2-3-5-19(17)24(25,26)27/h2-12H,13-14H2,1H3,(H,28,29)(H,31,32)

Standard InChI Key:  APVGOULPCXDSIS-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: 503.50

Molecular Weight (Monoisotopic): 503.1127

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 101.29

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.15

CX Basic pKa: 6.71

CX LogP: 2.82

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.60

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