DF2593A   

GtoPdb Ligand ID: 9451

Compound class: Synthetic organic
Comment: Selective C5a receptor noncompetitive allosteric inhibitor.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 84.09
Molecular weight 422.15
XLogP 2.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(c1ccc(cc1)OS(=O)(=O)C(F)(F)F)NC(=O)CCCN1CCCCC1
Isomeric SMILES C[C@H](c1ccc(cc1)OS(=O)(=O)C(F)(F)F)NC(=O)CCCN1CCCCC1
InChI InChI=1S/C18H25F3N2O4S/c1-14(22-17(24)6-5-13-23-11-3-2-4-12-23)15-7-9-16(10-8-15)27-28(25,26)18(19,20)21/h7-10,14H,2-6,11-13H2,1H3,(H,22,24)/t14-/m1/s1
InChI Key QCZKLPFIGVYGPA-CQSZACIVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[4-[(1R)-1-(4-piperidin-1-ylbutanoylamino)ethyl]phenyl] trifluoromethanesulfonate
Database Links
GtoPdb PubChem SID 329968391
PubChem CID 23633470
Search Google for chemical match using the InChIKey QCZKLPFIGVYGPA-CQSZACIVSA-N
Search Google for chemicals with the same backbone QCZKLPFIGVYGPA
Search UniChem for chemical match using the InChIKey QCZKLPFIGVYGPA-CQSZACIVSA-N
Search UniChem for chemicals with the same backbone QCZKLPFIGVYGPA