SID524675

ID: ALA1997726

Chembl Id: CHEMBL1997726

Cas Number: 20224-09-3

PubChem CID: 5469980

Max Phase: Preclinical

Molecular Formula: C17H14N2O2

Molecular Weight: 278.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-8+

Standard InChI Key:  QSCCDAGMEXKGHL-DHZHZOJOSA-N

Alternative Forms

1. Parent:

   

   ALA1997726

   1-(1H-Benzimidazol-2-yl)-3-(4-methoxyphenyl)-2-propen-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: 278.31

Molecular Weight (Monoisotopic): 278.1055

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.07

CX Basic pKa: 3.16

CX LogP: 3.40

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.44

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