ID: ALA4869185

Max Phase: Preclinical

Molecular Formula: C25H16N4

Molecular Weight: 372.43

Molecule Type: Unknown

Representations

Canonical SMILES:  N#C/C(=C\c1cnc2ccccc2c1)c1nc2ccccc2n1-c1ccccc1

Standard InChI:  InChI=1S/C25H16N4/c26-16-20(15-18-14-19-8-4-5-11-22(19)27-17-18)25-28-23-12-6-7-13-24(23)29(25)21-9-2-1-3-10-21/h1-15,17H/b20-15+

Standard InChI Key:  AEHJSOFLYGHWGV-HMMYKYKNSA-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: 372.43

Molecular Weight (Monoisotopic): 372.1375

AlogP: 5.64

#Rotatable Bonds: 3

Polar Surface Area: 54.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.34

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