ciforadenant   Click here for help

GtoPdb Ligand ID: 10190

Synonyms: CPI-444 | CPI444 | V-81444 | V81444
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Ciforadenant (CPI-444) is an orally active adenosine A2A receptor antagonist.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 127
Molecular weight 407.17
XLogP 0.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nc(c2ccc(o2)C)c2c(n1)n(nn2)Cc1cccc(n1)COC1COCC1
Isomeric SMILES Nc1nc(c2ccc(o2)C)c2c(n1)n(nn2)Cc1cccc(n1)CO[C@@H]1COCC1
InChI InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
InChI Key KURQKNMKCGYWRJ-HNNXBMFYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine
International Nonproprietary Names Click here for help
INN number INN
10767 ciforadenant
Synonyms Click here for help
CPI-444 | CPI444 | V-81444 | V81444
Database Links Click here for help
CAS Registry No. 1202402-40-1 (source: WHO INN record)
GtoPdb PubChem SID 381118900
PubChem CID 44537963
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