ID: ALA2269120

Max Phase: Preclinical

Molecular Formula: C16H12N2O

Molecular Weight: 248.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+

Standard InChI Key:  HRDWTSALKOENCD-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: 248.29

Molecular Weight (Monoisotopic): 248.0950

AlogP: 3.46

#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: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.43

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]

3. Wang Y, Xue S, Li R, Zheng Z, Yi H, Li Z..  (2018)  Synthesis and biological evaluation of novel synthetic chalcone derivatives as anti-tumor agents targeting Cat L and Cat K.,  26  (1): [PMID:29223717] [10.1016/j.bmc.2017.09.019]

Source

Source(1):

• Scientific Literature