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
ChEBI ID
CHEMBL384425
TTD ID
D0A5KG
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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]
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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.