preladenant   Click here for help

GtoPdb Ligand ID: 5614

Synonyms: SCH-420814 | SCH420814
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Preladenant (SCH 420814) was an adenosine A2A receptor antagonist being developed for Parkinson's disease. Promising Phase 2 trial results did not translate to a significant effect over placebo in Phase 3 trial. Development has been discontinued.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 125
Molecular weight 503.24
XLogP 2.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
Isomeric SMILES COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
InChI Key DTYWJKSSUANMHD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
8880 preladenant
Synonyms Click here for help
SCH-420814 | SCH420814
Database Links Click here for help
CAS Registry No. 377727-87-2 (source: SciFinder)
ChEMBL Ligand CHEMBL240624
GtoPdb PubChem SID 178102248
PubChem CID 10117987
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Wikipedia Preladenant