ID: ALA2334119
Chembl Id: CHEMBL2334119
PubChem CID: 13048080
Max Phase: Preclinical
Molecular Formula: C17H12N2O
Molecular Weight: 260.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1
Standard InChI: InChI=1S/C17H12N2O/c1-20-16-8-6-13(7-9-16)10-15(12-19)17-5-3-2-4-14(17)11-18/h2-10H,1H3/b15-10+
Standard InChI Key: KUODEIOHKGZPKZ-XNTDXEJSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 260.30 | Molecular Weight (Monoisotopic): 260.0950 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.11 |
| 1. Fadda AA, Afsah el-SM, Awad RS.. (2013) Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives., 60 [PMID:23318903] [10.1016/j.ejmech.2012.11.017] |
Source(1):
