ID: ALA2334117
Chembl Id: CHEMBL2334117
PubChem CID: 71575404
Max Phase: Preclinical
Molecular Formula: C21H17N3O3
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2c(C#N)c(N)c3ccccc3c2C#N)cc(OC)c1OC
Standard InChI: InChI=1S/C21H17N3O3/c1-25-17-8-12(9-18(26-2)21(17)27-3)19-15(10-22)13-6-4-5-7-14(13)20(24)16(19)11-23/h4-9H,24H2,1-3H3
Standard InChI Key: GDAPAYHQQXFMSD-UHFFFAOYSA-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: 359.39 | Molecular Weight (Monoisotopic): 359.1270 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.13 |
| 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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