ID: ALA2269114
Chembl Id: CHEMBL2269114
PubChem CID: 12553433
Max Phase: Preclinical
Molecular Formula: C16H12N2O2
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H12N2O2/c19-12-8-5-11(6-9-12)7-10-15(20)16-17-13-3-1-2-4-14(13)18-16/h1-10,19H,(H,17,18)/b10-7+
Standard InChI Key: UAERZVRPLVLOSV-JXMROGBWSA-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: 264.28 | Molecular Weight (Monoisotopic): 264.0899 | AlogP: 3.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 3.16 | CX LogP: 3.25 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.13 |
| 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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