ID: ALA4860768

Max Phase: Preclinical

Molecular Formula: C19H14N4

Molecular Weight: 298.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(/C(C#N)=C/c2c[nH]c3ccccc23)nc2ccccc21

Standard InChI:  InChI=1S/C19H14N4/c1-23-18-9-5-4-8-17(18)22-19(23)13(11-20)10-14-12-21-16-7-3-2-6-15(14)16/h2-10,12,21H,1H3/b13-10+

Standard InChI Key:  ZWDXJVLANBXWPI-JLHYYAGUSA-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: 298.35

Molecular Weight (Monoisotopic): 298.1218

AlogP: 4.12

#Rotatable Bonds: 2

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: 3.27

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.24

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