ID: ALA5286236
Chembl Id: CHEMBL5286236
Max Phase: Preclinical
Molecular Formula: C19H21NO3
Molecular Weight: 311.38
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C19H21NO3/c1-3-20(4-2)15-8-5-14(6-9-15)7-12-18(22)17-11-10-16(21)13-19(17)23/h5-13,21,23H,3-4H2,1-2H3/b12-7+
Standard InChI Key: HFBMQKOXHMXWTH-KPKJPENVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.38 | Molecular Weight (Monoisotopic): 311.1521 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 5.56 | CX LogP: 4.59 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.03 |
| 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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