ID: ALA2269112
Chembl Id: CHEMBL2269112
PubChem CID: 76323196
Max Phase: Preclinical
Molecular Formula: C17H14N2O
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16(20)17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H,18,19)/b10-9+
Standard InChI Key: JYPSKRDZXFRMNJ-MDZDMXLPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: -0.68 |
| 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] |
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