ID: ALA564181

Max Phase: Preclinical

Molecular Formula: C24H21F3N4O2

Molecular Weight: 454.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1ccc2c(c1)nc(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C24H21F3N4O2/c1-28-22(32)15-7-12-21-20(13-15)30-23(29-17-8-10-18(33-2)11-9-17)31(21)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,32)(H,29,30)

Standard InChI Key:  TXSSFFXDNUBDBE-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: 454.45

Molecular Weight (Monoisotopic): 454.1617

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 68.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.09

CX LogP: 5.13

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.61

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