ID: ALA2269116
Chembl Id: CHEMBL2269116
Cas Number: 36998-79-5
PubChem CID: 5940638
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C18H17N3O/c1-21(2)14-10-7-13(8-11-14)9-12-17(22)18-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3,(H,19,20)/b12-9+
Standard InChI Key: CZFRSDJMVHGIIZ-FMIVXFBMSA-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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.99 | 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: 4.73 | CX LogP: 3.66 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.74 |
| 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] |
Source(1):
