ID: ALA4874091

Max Phase: Preclinical

Molecular Formula: C20H14N4

Molecular Weight: 310.36

Molecule Type: Unknown

Representations

Canonical SMILES:  N#C/C(=C\c1ccc[nH]1)c1nc2ccccc2n1-c1ccccc1

Standard InChI:  InChI=1S/C20H14N4/c21-14-15(13-16-7-6-12-22-16)20-23-18-10-4-5-11-19(18)24(20)17-8-2-1-3-9-17/h1-13,22H/b15-13+

Standard InChI Key:  GVKOVPCUVIMGEP-FYWRMAATSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 310.36

Molecular Weight (Monoisotopic): 310.1218

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 57.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.78

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.35

References

1. Perin N, Hok L, Beč A, Persoons L, Vanstreels E, Daelemans D, Vianello R, Hranjec M..  (2021)  N-substituted benzimidazole acrylonitriles as in vitro tubulin polymerization inhibitors: Synthesis, biological activity and computational analysis.,  211  [PMID:33248847] [10.1016/j.ejmech.2020.113003]

Source

Source(1):

• Scientific Literature