ID: ALA4877779

Max Phase: Preclinical

Molecular Formula: C22H14BrN3

Molecular Weight: 400.28

Molecule Type: Unknown

Representations

Canonical SMILES:  N#C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2n1-c1ccccc1

Standard InChI:  InChI=1S/C22H14BrN3/c23-18-12-10-16(11-13-18)14-17(15-24)22-25-20-8-4-5-9-21(20)26(22)19-6-2-1-3-7-19/h1-14H/b17-14+

Standard InChI Key:  SULYMJZFOMBPHT-SAPNQHFASA-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: 400.28

Molecular Weight (Monoisotopic): 399.0371

AlogP: 5.85

#Rotatable Bonds: 3

Polar Surface Area: 41.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.40

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