ID: ALA5289110
Chembl Id: CHEMBL5289110
Max Phase: Preclinical
Molecular Formula: C20H18O5
Molecular Weight: 338.36
Associated Items:
Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1
Standard InChI: InChI=1S/C20H18O5/c1-2-24-19(23)20(13-14-9-5-3-6-10-14)16(17(21)18(22)25-20)15-11-7-4-8-12-15/h3-12,21H,2,13H2,1H3
Standard InChI Key: RKSXNLUALPVGEZ-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: | 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: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.00 | CX Basic pKa: ┄ | CX LogP: 3.82 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 0.94 |
| 1. Prebble DW, Holland DC, Hayton JB, Ferretti F, Jennings LK, Everson J, Xu M, Kiefel MJ, Mellick GD, Carroll AR.. (2023) α-Synuclein Aggregation Inhibitory Procerolides and Diphenylalkanes from the Ascidian Polycarpa procera., 86 (3): [PMID:36787528] [10.1021/acs.jnatprod.2c01140] |
Source(1):
