| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4227968
Max Phase: Preclinical
Molecular Formula: C21H25BrO9Se
Molecular Weight: 580.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1O[C@@H]([Se]Cc2ccc(Br)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C21H25BrO9Se/c1-11(23)27-9-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(31-17)32-10-15-5-7-16(22)8-6-15/h5-8,17-21H,9-10H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
Standard InChI Key: IAOMFDIRJMOUEY-ADAARDCZSA-N
Associated Targets(Human)
Serine/threonine-protein phosphatase PP1-beta catalytic subunit 3 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: 580.29 | Molecular Weight (Monoisotopic): 579.9847 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Kónya Z, Bécsi B, Kiss A, Tamás I, Lontay B, Szilágyi L, Kövér KE, Erdődi F.. (2018) Aralkyl selenoglycosides and related selenosugars in acetylated form activate protein phosphatase-1 and -2A., 26 (8): [PMID:29501414] [10.1016/j.bmc.2018.02.039] |
Source
Source(1):