ID: ALA2269115

Max Phase: Preclinical

Molecular Formula: C17H14N2O2

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1/C=C/C(=O)c1nc2ccccc2[nH]1

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

Standard InChI Key:  YIKKFGAEALMNGH-ZHACJKMWSA-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: 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: -0.54

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