ID: ALA4542186
Chembl Id: CHEMBL4542186
PubChem CID: 91973767
Max Phase: Preclinical
Molecular Formula: C20H18O5
Molecular Weight: 338.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(-c2cccc3cc4c(cc23)OCO4)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18O5/c1-21-18-8-13(9-19(22-2)20(18)23-3)14-6-4-5-12-7-16-17(10-15(12)14)25-11-24-16/h4-10H,11H2,1-3H3
Standard InChI Key: SCILSUYEDPMNIL-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: 338.36 | Molecular Weight (Monoisotopic): 338.1154 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: 0.31 |
| 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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