SLM6071469   Click here for help

GtoPdb Ligand ID: 10641

Synonyms: compound 10 [PMID: 31895563] [1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 10 is an inhibitor of sphingosine kinase 2 [1]. This compound exploits a novel side cavity on the kinase to provide enhanced potency and selectivity. The PubChem entry for this compound originated via SureChEMBL patent extraction, and is derived from patent WO2017172989A1 from researchers at Virginia Tech [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 101.26
Molecular weight 499.14
XLogP 6.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)N1CCC[C@H]1c1onc(n1)c1ccc(c(c1)C(F)(F)F)OCc1ccc(cc1)C(F)(F)F
Isomeric SMILES NC(=N)N1CCC[C@H]1c1onc(n1)c1ccc(c(c1)C(F)(F)F)OCc1ccc(cc1)C(F)(F)F
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
InChI Key QOYVZPSXPWIXAV-INIZCTEOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
Synonyms Click here for help
compound 10 [PMID: 31895563] [1]
Database Links Click here for help
GtoPdb PubChem SID 404859088
PubChem CID 131981409
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