SID17406965

ID: ALA1599610

Chembl Id: CHEMBL1599610

PubChem CID: 8178372

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O

Molecular Weight: 282.73

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H11ClN2O/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:  IOPGXSXLWGSTSZ-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA1599610

   (E)-1-(1H-benzimidazol-2-yl)-3-(3-chlorophenyl)prop-2-en-1-one

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

Calculated Properties

Molecular Weight: 282.73

Molecular Weight (Monoisotopic): 282.0560

AlogP: 4.11

#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: 4.16

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

2. 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]

3. 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(2):

• Scientific Literature
• PubChem BioAssays