vipadenant   

GtoPdb Ligand ID: 5612

Synonyms: BIIB 014 | BIIB014 | V2006
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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key HQSBCDPYXDGTCL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(4-amino-3-methylphenyl)methyl]-7-furan-2-yltriazolo[5,4-d]pyrimidin-5-amine
International Nonproprietary Names
INN number INN
9329 vipadenant
Synonyms
BIIB 014 | BIIB014 | V2006
Database Links
CAS Registry No. 442908-10-3 (source: Scifinder)
ChEMBL Ligand CHEMBL447664
GtoPdb PubChem SID 178102246
PubChem CID 21874557
RCSB PDB Ligand 9XT
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