ID: ALA5283656
Chembl Id: CHEMBL5283656
Max Phase: Preclinical
Molecular Formula: C17H16O3
Molecular Weight: 268.31
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(O)c(C)c2)cc1
Standard InChI: InChI=1S/C17H16O3/c1-12-11-14(6-10-16(12)18)17(19)9-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b9-5+
Standard InChI Key: YFQLWKPNMHKJHJ-WEVVVXLNSA-N
| 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: | 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: 268.31 | Molecular Weight (Monoisotopic): 268.1099 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 0.14 |
| 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] |
Source(1):
