vipadenant   Click here for help

GtoPdb Ligand ID: 5612

Synonyms: BIIB 014 | BIIB014 | V2006
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Vipadenant is an adenosine A2 receptor antagonist that can promote T cell activation. It was originally investigated as a potential therapeutic for Parkinson's disease but development for this indication was discontinued at Phase 2 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 121.67
Molecular weight 321.13
XLogP 1.2
No. Lipinski's rules broken 0
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Canonical SMILES Nc1nc(c2ccco2)c2c(n1)n(nn2)Cc1ccc(c(c1)C)N
Isomeric SMILES Nc1nc(c2ccco2)c2c(n1)n(nn2)Cc1ccc(c(c1)C)N
InChI InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9329 vipadenant
Synonyms Click here for help
BIIB 014 | BIIB014 | V2006
Database Links Click here for help
Specialist databases
GPCRdb Ligand vipadenant
Other databases
CAS Registry No. 442908-10-3 (source: Scifinder)
ChEMBL Ligand CHEMBL447664
GtoPdb PubChem SID 178102246
PubChem CID 21874557
Search Google for chemical match using the InChIKey HQSBCDPYXDGTCL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HQSBCDPYXDGTCL
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UniChem Compound Search for chemical match using the InChIKey HQSBCDPYXDGTCL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HQSBCDPYXDGTCL-UHFFFAOYSA-N