tozadenant   

GtoPdb Ligand ID: 5611

Synonyms: SYN-115 | SYN115
Compound class: Synthetic organic
Comment: An investigational orally available and selective adenosine A2A receptor antagonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 115.4
Molecular weight 406.17
XLogP 1.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1
Isomeric SMILES COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1
InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
InChI Key XNBRWUQWSKXMPW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
International Nonproprietary Names
INN number INN
9514 tozadenant
Synonyms
SYN-115 | SYN115
Database Links
CAS Registry No. 870070-55-6 (source: Scifinder)
ChEMBL Ligand CHEMBL2105747
GtoPdb PubChem SID 178102245
PubChem CID 11618368
RCSB PDB Ligand 9XW
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