ID: ALA5275790
Chembl Id: CHEMBL5275790
Max Phase: Preclinical
Molecular Formula: C21H23NO2
Molecular Weight: 321.42
Associated Items:
Canonical SMILES: Cc1cc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)ccc1O
Standard InChI: InChI=1S/C21H23NO2/c1-16-15-18(8-12-20(16)23)21(24)11-7-17-5-9-19(10-6-17)22-13-3-2-4-14-22/h5-12,15,23H,2-4,13-14H2,1H3/b11-7+
Standard InChI Key: OJYMFQUOVFSJRZ-YRNVUSSQSA-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: 321.42 | Molecular Weight (Monoisotopic): 321.1729 | AlogP: 4.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.54 | 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: 5.28 | CX LogP: 5.06 | CX LogD: 5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.39 |
| 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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