ID: ALA2334118
Chembl Id: CHEMBL2334118
PubChem CID: 13048069
Max Phase: Preclinical
Molecular Formula: C16H9ClN2
Molecular Weight: 264.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccc(Cl)cc1)c1ccccc1C#N
Standard InChI: InChI=1S/C16H9ClN2/c17-15-7-5-12(6-8-15)9-14(11-19)16-4-2-1-3-13(16)10-18/h1-9H/b14-9+
Standard InChI Key: HAPLHABWOLKWQC-NTEUORMPSA-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: 264.71 | Molecular Weight (Monoisotopic): 264.0454 | AlogP: 4.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.58 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: -1.44 |
| 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):
