ID: ALA551230

Max Phase: Preclinical

Molecular Formula: C24H20F3N3O3

Molecular Weight: 455.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H20F3N3O3/c1-32-18-10-8-17(9-11-18)28-23-29-20-13-15(22(31)33-2)7-12-21(20)30(23)14-16-5-3-4-6-19(16)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,29)

Standard InChI Key:  JTNFHYXZVKJCAI-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: 455.44

Molecular Weight (Monoisotopic): 455.1457

AlogP: 5.64

#Rotatable Bonds: 6

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.71

CX LogP: 6.06

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.45

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