ID: ALA5187030
Chembl Id: CHEMBL5187030
PubChem CID: 168281847
Max Phase: Preclinical
Molecular Formula: C19H18O4
Molecular Weight: 310.35
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\CCc3c(O)cccc3C2=O)cc1OC
Standard InChI: InChI=1S/C19H18O4/c1-22-17-9-6-12(11-18(17)23-2)10-13-7-8-14-15(19(13)21)4-3-5-16(14)20/h3-6,9-11,20H,7-8H2,1-2H3/b13-10+
Standard InChI Key: RICKPDMECGKBOP-JLHYYAGUSA-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: 310.35 | Molecular Weight (Monoisotopic): 310.1205 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.24 | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: 0.26 |
| 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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