ID: ALA2334120
Chembl Id: CHEMBL2334120
PubChem CID: 71575716
Max Phase: Preclinical
Molecular Formula: C19H16N2O3
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C(\C#N)c2ccccc2C#N)cc(OC)c1OC
Standard InChI: InChI=1S/C19H16N2O3/c1-22-17-9-13(10-18(23-2)19(17)24-3)8-15(12-21)16-7-5-4-6-14(16)11-20/h4-10H,1-3H3/b15-8+
Standard InChI Key: SOOWRNYVBIGEJO-OVCLIPMQSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 320.35 | Molecular Weight (Monoisotopic): 320.1161 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.72 |
| 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] |
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