ID: ALA4536696
Chembl Id: CHEMBL4536696
PubChem CID: 91973771
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cccc3c(OC)c(OC)c(OC)c(OC)c23)cc1
Standard InChI: InChI=1S/C21H22O5/c1-22-14-11-9-13(10-12-14)15-7-6-8-16-17(15)19(24-3)21(26-5)20(25-4)18(16)23-2/h6-12H,1-5H3
Standard InChI Key: MCINKZBGGYVVBT-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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| 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: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.33 |
| 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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