ID: ALA5183631
Chembl Id: CHEMBL5183631
PubChem CID: 168280541
Max Phase: Preclinical
Molecular Formula: C18H16O3
Molecular Weight: 280.32
Associated Items:
Canonical SMILES: COc1cccc(/C=C2\CCc3c(O)cccc3C2=O)c1
Standard InChI: InChI=1S/C18H16O3/c1-21-14-5-2-4-12(11-14)10-13-8-9-15-16(18(13)20)6-3-7-17(15)19/h2-7,10-11,19H,8-9H2,1H3/b13-10+
Standard InChI Key: JRGSRZUABFZQEV-JLHYYAGUSA-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: 280.32 | Molecular Weight (Monoisotopic): 280.1099 | AlogP: 3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.24 | CX Basic pKa: ┄ | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: 0.14 |
| 1. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y.. (2022) Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton., 227 [PMID:34743062] [10.1016/j.ejmech.2021.113964] |
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