ID: ALA4859700

Max Phase: Preclinical

Molecular Formula: C17H12BrN3

Molecular Weight: 338.21

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(/C(C#N)=C/c2ccc(Br)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C17H12BrN3/c1-21-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/h2-10H,1H3/b13-10+

Standard InChI Key:  RPRRVGMEMSMBTH-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: 338.21

Molecular Weight (Monoisotopic): 337.0215

AlogP: 4.40

#Rotatable Bonds: 2

Polar Surface Area: 41.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 4.69

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.52

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