ID: ALA4845819

Max Phase: Preclinical

Molecular Formula: C15H12N4

Molecular Weight: 248.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(/C(C#N)=C/c2ccc[nH]2)nc2ccccc21

Standard InChI:  InChI=1S/C15H12N4/c1-19-14-7-3-2-6-13(14)18-15(19)11(10-16)9-12-5-4-8-17-12/h2-9,17H,1H3/b11-9+

Standard InChI Key:  NHYPROPFCYKFDP-PKNBQFBNSA-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: 248.29

Molecular Weight (Monoisotopic): 248.1062

AlogP: 2.97

#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: 3.25

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.46

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