eliapixant   Click here for help

GtoPdb Ligand ID: 11969

Synonyms: BAY-1817080 | BAY1817080
Compound class: Synthetic organic
Comment: Eliapixant (BAY 1817080) is a selective purinergic receptor P2X 3 (P2X3) receptor antagonist. Bayer investigated this agent as a potential treatment for persistent/refractory chronic cough [2] and for activity to reduce hypersensitive nerve fibers in inflammatory pain conditions [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 114.47
Molecular weight 478.13
XLogP 2.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cnc(s1)c1cc(O[C@@H]2CCOC2)cc(c1)C(=O)N[C@@H](c1cnc(nc1)C(F)(F)F)C
Isomeric SMILES Cc1cnc(s1)c1cc(cc(c1)O[C@@H]1CCOC1)C(=O)N[C@H](C)c1cnc(nc1)C(F)(F)F
InChI InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1
InChI Key GTQPEQGDLVSFJO-CXAGYDPISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
International Nonproprietary Names Click here for help
INN number INN
11269 eliapixant
Synonyms Click here for help
BAY-1817080 | BAY1817080
Database Links Click here for help
BindingDB Ligand 319844
CAS Registry No. 1948229-21-7 (source: WHO INN record)
GtoPdb PubChem SID 464244110
PubChem CID 121397587
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