ID: ALA2269122

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O

Molecular Weight: 327.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H11BrN2O/c17-12-5-3-4-11(10-12)8-9-15(20)16-18-13-6-1-2-7-14(13)19-16/h1-10H,(H,18,19)/b9-8+

Standard InChI Key:  RGXUHCPGSPTGOL-CMDGGOBGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 327.18

Molecular Weight (Monoisotopic): 326.0055

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.07

CX Basic pKa: 3.16

CX LogP: 4.32

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.71

References

1. Janaki P, Sekar K, Thirunarayanan G.  (2013)  Synthesis, spectral correlation and insect antifeedant activities of some 2-benzimidazole chalcones,  [10.1016/j.jscs.2012.11.013]

2. Wu LT, Jiang Z, Shen JJ, Yi H, Zhan YC, Sha MQ, Wang Z, Xue ST, Li ZR..  (2016)  Design, synthesis and biological evaluation of novel benzimidazole-2-substituted phenyl or pyridine propyl ketene derivatives as antitumour agents.,  114  [PMID:27017265] [10.1016/j.ejmech.2016.03.029]

Source

Source(1):

• Scientific Literature