SID17406964

ID: ALA1508837

Chembl Id: CHEMBL1508837

PubChem CID: 5823347

Max Phase: Preclinical

Molecular Formula: C17H14N2O

Molecular Weight: 262.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-10+

Standard InChI Key:  ZOJWCPUTTBGCDW-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA1508837

   1-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)-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: 262.31

Molecular Weight (Monoisotopic): 262.1106

AlogP: 3.77

#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: 4.07

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.59

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. Liu HB, Gao WW, Tangadanchu VKR, Zhou CH, Geng RX..  (2018)  Novel aminopyrimidinyl benzimidazoles as potentially antimicrobial agents: Design, synthesis and biological evaluation.,  143  [PMID:29172083] [10.1016/j.ejmech.2017.11.027]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays