ID: ALA563993

Max Phase: Preclinical

Molecular Formula: C30H25F3N4O3

Molecular Weight: 546.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C30H25F3N4O3/c1-39-22-14-12-21(13-15-22)34-29-36-25-17-19(28(38)35-24-9-5-6-10-27(24)40-2)11-16-26(25)37(29)18-20-7-3-4-8-23(20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,38)

Standard InChI Key:  VAWCTEFOFOYPQA-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: 546.55

Molecular Weight (Monoisotopic): 546.1879

AlogP: 7.12

#Rotatable Bonds: 8

Polar Surface Area: 77.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.87

CX LogP: 6.99

CX LogD: 6.97

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

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