ID: ALA538431

Max Phase: Preclinical

Molecular Formula: C29H24F3N5O4S

Molecular Weight: 595.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C29H24F3N5O4S/c1-41-26-9-5-4-8-23(26)35-27(38)18-10-15-25-24(16-18)36-28(34-20-11-13-21(14-12-20)42(33,39)40)37(25)17-19-6-2-3-7-22(19)29(30,31)32/h2-16H,17H2,1H3,(H,34,36)(H,35,38)(H2,33,39,40)

Standard InChI Key:  UTFVVBSUUOGWKT-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: 595.60

Molecular Weight (Monoisotopic): 595.1501

AlogP: 5.76

#Rotatable Bonds: 8

Polar Surface Area: 128.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.72

CX Basic pKa: 5.34

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.81

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