| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266454
Max Phase: Preclinical
Molecular Formula: C27H48O9S
Molecular Weight: 548.74
Associated Items:
Representations
Canonical SMILES: CC(CCC[C@@H](C)[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@@H]3C[C@@H](O)[C@]12O)COS(=O)(=O)O
Standard InChI: InChI=1S/C27H48O9S/c1-15(14-36-37(33,34)35)6-5-7-16(2)21-22(30)23(31)24-26(21,4)11-9-19-25(3)10-8-18(28)12-17(25)13-20(29)27(19,24)32/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15?,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1
Standard InChI Key: WGOMYZSXZKFCQS-SKIKMFFJSA-N
Associated Targets(Human)
Alpha-synuclein 10960 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 548.74 | Molecular Weight (Monoisotopic): 548.3019 | AlogP: 2.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.68 | CX Basic pKa: | CX LogP: 0.26 | CX LogD: -0.74 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 2.63 |
References
| 1. Prebble DW, Xu M, Mellick GD, Carroll AR.. (2021) Sycosterol A, an α-Synuclein Inhibitory Sterol from the Australian Ascidian Sycozoa cerebriformis., 84 (12.0): [PMID:34787419] [10.1021/acs.jnatprod.1c00768] |
Source
Source(1):