ID: ALA5275902
Chembl Id: CHEMBL5275902
Max Phase: Preclinical
Molecular Formula: C22H22O7
Molecular Weight: 398.41
Associated Items:
Canonical SMILES: CCOC(=O)C1(Cc2ccc(OC)cc2)OC(=O)C(O)=C1c1ccc(OC)cc1
Standard InChI: InChI=1S/C22H22O7/c1-4-28-21(25)22(13-14-5-9-16(26-2)10-6-14)18(19(23)20(24)29-22)15-7-11-17(27-3)12-8-15/h5-12,23H,4,13H2,1-3H3
Standard InChI Key: MYODMDNCVHHRSS-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: 398.41 | Molecular Weight (Monoisotopic): 398.1366 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.72 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.72 | 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):
