| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA277261
Max Phase: Preclinical
Molecular Formula: C30H55BrO6
Molecular Weight: 591.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCC[C@H]1O[C@@H]([C@]2(C)CC[C@@H](Br)C(C)(C)O2)CC[C@]1(C)O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1
Standard InChI: InChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20?,21-,22+,23-,24-,25-,28+,29-,30+/m1/s1
Standard InChI Key: QWXKUMIUBUIBJK-ROYLYLENSA-N
Associated Targets(Human)
Protein phosphatase 2A regulatory subunit B' 34 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 591.67 | Molecular Weight (Monoisotopic): 590.3182 | AlogP: 6.05 | #Rotatable Bonds: 10 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: 2.83 |
References
| 1. Souto ML, Manríquez CP, Norte M, Leira F, Fernández JJ.. (2003) The inhibitory effects of squalene-derived triterpenes on protein phosphatase PP2A., 13 (7): [PMID:12657259] [10.1016/s0960-894x(03)00136-7] |
Source
Source(1):