1-(1H-benzo[d]imidazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one

ID: ALA2269117

Chembl Id: CHEMBL2269117

PubChem CID: 40671775

Max Phase: Preclinical

Molecular Formula: C16H11FN2O

Molecular Weight: 266.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H11FN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+

Standard InChI Key:  MQLJEEGVQCVYCI-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA2269117

   (E)-1-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)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: 266.28

Molecular Weight (Monoisotopic): 266.0855

AlogP: 3.60

#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: 3.70

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.84

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. 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(1):

• Scientific Literature