General Information of Drug (ID: DMO4CSP)

Drug Name
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
Synonyms CHEMBL194728; SCHEMBL4462539; 9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine; BDBM50176057; 496955-70-5; 9H-Purin-6-amine, 9-methyl-8-(2H-1,2,3-triazol-2-yl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 216.2
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H8N8
IUPAC Name
9-methyl-8-(triazol-2-yl)purin-6-amine
Canonical SMILES
CN1C2=NC=NC(=C2N=C1N3N=CC=N3)N
InChI
InChI=1S/C8H8N8/c1-15-7-5(6(9)10-4-11-7)14-8(15)16-12-2-3-13-16/h2-4H,1H3,(H2,9,10,11)
InChIKey
ZTJZVOMEMRNYKF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9877796
TTD ID
D02BGA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.