ID: ALA2272487
Chembl Id: CHEMBL2272487
PubChem CID: 76327017
Max Phase: Preclinical
Molecular Formula: C21H17NO2
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C21H17NO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H,22H2/t20-,21-/m1/s1
Standard InChI Key: JSBSCQYSZMBUAG-NHCUHLMSSA-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: 315.37 | Molecular Weight (Monoisotopic): 315.1259 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 0.02 |
| 1. Thirunarayanan G, Vanangamudi G. (2011) Synthesis, spectral studies, antimicrobial and insect antifeedant potent keto oxiranes, [10.1016/j.arabjc.2011.03.020] |
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