AUY954   

GtoPdb Ligand ID: 2925

Synonyms: AUY 954
Compound class: Synthetic organic
Comment: An aminocarboxylate analog of fingolimod
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 77.57
Molecular weight 455.12
XLogP 6.28
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCNCc1ccc2c(c1)cc(s2)c1ccc(c(c1)C(F)(F)F)c1ccccc1
Isomeric SMILES OC(=O)CCNCc1ccc2c(c1)cc(s2)c1ccc(c(c1)C(F)(F)F)c1ccccc1
InChI InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)
InChI Key SKYYWSWIUKISCX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
Synonyms
AUY 954
Database Links
CAS Registry No. 820240-77-5 (source: Scifinder)
GtoPdb PubChem SID 135649973
PubChem CID 11259583
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