ID: ALA2269115
Chembl Id: CHEMBL2269115
PubChem CID: 40671785
Max Phase: Preclinical
Molecular Formula: C17H14N2O2
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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 |
| 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] |
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