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2-(trifluoromethyl)-benzyl 2,3,4,6-tetra-O-acetyl-1-seleno-beta-D-glucopyranoside ID: ALA4228789
Chembl Id: CHEMBL4228789
PubChem CID: 145987031
Max Phase: Preclinical
Molecular Formula: C22H25F3O9Se
Molecular Weight: 569.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)OC[C@H]1O[C@@H]([Se]Cc2ccccc2C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C22H25F3O9Se/c1-11(26)30-9-17-18(31-12(2)27)19(32-13(3)28)20(33-14(4)29)21(34-17)35-10-15-7-5-6-8-16(15)22(23,24)25/h5-8,17-21H,9-10H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
Standard InChI Key: XGDSYTFZSOYDTM-ADAARDCZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 569.39Molecular Weight (Monoisotopic): 570.0616AlogP: ┄#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 ]