CHEBI:167671 - SLM6071469

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ChEBI Name SLM6071469
ChEBI ID CHEBI:167671
Definition A 1,2,4-oxadiazole that is substituted by 3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl and (2S)-1-carbamimidoylpyrrolidin-2-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of sphingosine kinase 2 (SphK2) with Ki of 89 nM.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter R. Stephan
Supplier Information
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Formula C22H19F6N5O2
Net Charge 0
Average Mass 499.417
Monoisotopic Mass 499.14429
InChI InChI=1S/C22H19F6N5O2/c23-21(24,25)14-6-3-12(4-7-14)11-34-17-8-5-13(10-15(17)22(26,27)28)18-31-19(35-32-18)16-2-1-9-33(16)20(29)30/h3-8,10,16H,1-2,9,11H2,(H3,29,30)/t16-/m0/s1
InChIKey QOYVZPSXPWIXAV-INIZCTEOSA-N
SMILES [H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F
Roles Classification
Biological Role(s): EC 2.7.1.91 (sphingosine kinase) inhibitor
An EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor that interferes with the action of sphinganine kinase (EC 2.7.1.91).
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ChEBI Ontology
Outgoing SLM6071469 (CHEBI:167671) has role EC 2.7.1.91 (sphingosine kinase) inhibitor (CHEBI:78760)
SLM6071469 (CHEBI:167671) is a (trifluoromethyl)benzenes (CHEBI:83565)
SLM6071469 (CHEBI:167671) is a 1,2,4-oxadiazole (CHEBI:46809)
SLM6071469 (CHEBI:167671) is a aromatic ether (CHEBI:35618)
SLM6071469 (CHEBI:167671) is a guanidines (CHEBI:24436)
SLM6071469 (CHEBI:167671) is a pyrrolidines (CHEBI:38260)
IUPAC Name
(2S)-2-{3-[3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carboximidamide
Synonyms Sources
(2S)-2-[3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide ChEBI
(S)-2-(3-(3-(trifluoromethyl)-4-((4-(trifluoromethyl)benzyl)oxy)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide ChEBI
SLM 6071469 ChEBI
SLM-6071469 ChEBI
Manual Xrefs Databases
88298529 ChemSpider
WO2017172989 Patent
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31895563 PubMed citation SUBMITTER
Last Modified
12 April 2021