| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA23801
Max Phase: Preclinical
Molecular Formula: C30H51BrO6
Molecular Weight: 587.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@@]2(C)O1
Standard InChI: InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h9,20-25,32-33H,10-18H2,1-8H3/b19-9+/t20-,21-,22+,23-,24-,25-,28-,29-,30+/m1/s1
Standard InChI Key: JJTXYVOUNQSSNW-KRSABTGPSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase 2A, 55 kDa regulatory subunit B, alpha isoform 8 Activities
Molecule Features
| Natural Product: No | 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: 587.64 | Molecular Weight (Monoisotopic): 586.2869 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: 2.71 |
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):