vofopitant   Click here for help

GtoPdb Ligand ID: 5752

Synonyms: GR-205171 | GR-205171A | GR205171
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 76.37
Molecular weight 432.19
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1CNC1CCCNC1c1ccccc1)n1nnnc1C(F)(F)F
Isomeric SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
InChI Key XILNRORTJVDYRH-HKUYNNGSSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NK1 receptor Hs Antagonist Antagonist 10.6 pKi - 1
pKi 10.6 [1]