ID: ALA3590005

Max Phase: Preclinical

Molecular Formula: C23H17N3O

Molecular Weight: 351.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C23H17N3O/c1-25-15-18(17-11-5-7-13-20(17)25)22-24-19-12-6-8-14-21(19)26(22)23(27)16-9-3-2-4-10-16/h2-15H,1H3

Standard InChI Key:  CXGXVUHUGOMBIG-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: 351.41

Molecular Weight (Monoisotopic): 351.1372

AlogP: 4.88

#Rotatable Bonds: 2

Polar Surface Area: 39.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.92

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.74

References

1. Wang YT, Qin YJ, Yang N, Zhang YL, Liu CH, Zhu HL..  (2015)  Synthesis, biological evaluation, and molecular docking studies of novel 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as potential tubulin polymerization inhibitors.,  99  [PMID:26070164] [10.1016/j.ejmech.2015.05.021]

Source

Source(1):

• Scientific Literature