ID: ALA4542972
Chembl Id: CHEMBL4542972
Cas Number: 1878190-09-0
PubChem CID: 91973760
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C(=O)CC(O)Cc2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C18H18O5/c1-21-15-5-3-13(4-6-15)16(20)10-14(19)8-12-2-7-17-18(9-12)23-11-22-17/h2-7,9,14,19H,8,10-11H2,1H3
Standard InChI Key: OJYHHDDPFZXRNZ-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: 314.34 | Molecular Weight (Monoisotopic): 314.1154 | AlogP: 2.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: 0.28 |
| 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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