ID: ALA5266094
Chembl Id: CHEMBL5266094
Max Phase: Preclinical
Molecular Formula: C21H20O6
Molecular Weight: 368.39
Associated Items:
Canonical SMILES: CCOC(=O)C1(Cc2ccc(OC)cc2)OC(=O)C(O)=C1c1ccccc1
Standard InChI: InChI=1S/C21H20O6/c1-3-26-20(24)21(13-14-9-11-16(25-2)12-10-14)17(18(22)19(23)27-21)15-7-5-4-6-8-15/h4-12,22H,3,13H2,1-2H3
Standard InChI Key: GYCDXOUFXIAXRW-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: 368.39 | Molecular Weight (Monoisotopic): 368.1260 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.77 | CX Basic pKa: ┄ | CX LogP: 3.66 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: 0.82 |
| 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):
