ID: ALA5279487
Chembl Id: CHEMBL5279487
Max Phase: Preclinical
Molecular Formula: C17H16O5
Molecular Weight: 300.31
Associated Items:
Canonical SMILES: COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1OC
Standard InChI: InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b9-6+
Standard InChI Key: JUCNRAJYHMZLOT-RMKNXTFCSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 300.31 | Molecular Weight (Monoisotopic): 300.0998 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.12 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 0.48 |
| 1. Dan W, Dai J.. (2020) Recent developments of chalcones as potential antibacterial agents in medicinal chemistry., 187 [PMID:31877539] [10.1016/j.ejmech.2019.111980] |
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