ID: ALA5284288
Chembl Id: CHEMBL5284288
Max Phase: Preclinical
Molecular Formula: C20H26O6
Molecular Weight: 362.42
Associated Items:
Canonical SMILES: CCCC(C)CC1(C(=O)OCC)OC(=O)C(O)=C1c1ccc(OC)cc1
Standard InChI: InChI=1S/C20H26O6/c1-5-7-13(3)12-20(19(23)25-6-2)16(17(21)18(22)26-20)14-8-10-15(24-4)11-9-14/h8-11,13,21H,5-7,12H2,1-4H3
Standard InChI Key: HCQAXJHMCYUZJK-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: 362.42 | Molecular Weight (Monoisotopic): 362.1729 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| 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: 9.04 | CX Basic pKa: ┄ | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 1.01 |
| 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):
