Details of the Drug

General Information of Drug (ID: DMBSDIV)

Drug Name
2-azido-N6-methyl-9-(beta-D-ribofuranosyl)adenine
Synonyms CHEMBL384425; 2-azido-N6-methyl-9-(beta-D-ribofuranosyl)adenine
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) 322.28
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C11H14N8O4
IUPAC Name
(2R,3R,4S,5R)-2-[2-azido-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
CNC1=C2C(=NC(=N1)N=[N+]=[N-])N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N8O4/c1-13-8-5-9(16-11(15-8)17-18-12)19(3-14-5)10-7(22)6(21)4(2-20)23-10/h3-4,6-7,10,20-22H,2H2,1H3,(H,13,15,16)/t4-,6-,7-,10-/m1/s1
InChIKey
CAQREKOGAXNCLL-KQYNXXCUSA-N
Cross-matching ID
PubChem CID
16094571
TTD ID
D0A5KG

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 A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2-triazole-substituted adenosines: a new class of selective A3 adenosine receptor agonists, partial agonists, and antagonists. J Med Chem. 2006 Dec 14;49(25):7373-83.