ID: ALA549531

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O2S

Molecular Weight: 471.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C24H20F3N3O2S/c1-32-22(31)15-7-12-21-20(13-15)29-23(28-17-8-10-18(33-2)11-9-17)30(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,29)

Standard InChI Key:  CJDPIIDPHBOQDC-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: 471.50

Molecular Weight (Monoisotopic): 471.1228

AlogP: 6.36

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.53

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.67

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