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
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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
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
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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