ID: ALA4869953

Max Phase: Preclinical

Molecular Formula: C16H12N4

Molecular Weight: 260.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(/C(C#N)=C/c2cccnc2)nc2ccccc21

Standard InChI:  InChI=1S/C16H12N4/c1-20-15-7-3-2-6-14(15)19-16(20)13(10-17)9-12-5-4-8-18-11-12/h2-9,11H,1H3/b13-9+

Standard InChI Key:  NQGIIUKPGFTOPD-UKTHLTGXSA-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: 260.30

Molecular Weight (Monoisotopic): 260.1062

AlogP: 3.03

#Rotatable Bonds: 2

Polar Surface Area: 54.50

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: 4.76

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.73

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