ID: ALA4542391
Chembl Id: CHEMBL4542391
PubChem CID: 11185021
Max Phase: Preclinical
Molecular Formula: C18H14O3
Molecular Weight: 278.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cccc3cc4c(cc23)OCO4)cc1
Standard InChI: InChI=1S/C18H14O3/c1-19-14-7-5-12(6-8-14)15-4-2-3-13-9-17-18(10-16(13)15)21-11-20-17/h2-10H,11H2,1H3
Standard InChI Key: QJDPXSZDLXIWDI-UHFFFAOYSA-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: Unknown | 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: 278.31 | Molecular Weight (Monoisotopic): 278.0943 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: 0.11 |
| 1. Tsyganov DV, Krayushkin MM, Konyushkin LD, Strelenko YA, Semenova MN, Semenov VV.. (2016) Facile Synthesis of Natural Alkoxynaphthalene Analogues from Plant Alkoxybenzenes., 79 (4): [PMID:26910798] [10.1021/acs.jnatprod.5b01007] |
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