Details of the Drug

General Information of Drug (ID: DMY2GXT)

Drug Name
2'-Me-tecadenoson
Synonyms CHEMBL400190; 2'-Me-tecadenoson; 2''-Me-tecadenoson
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) 351.36
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C15H21N5O5
IUPAC Name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
Canonical SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N[C@@H]4CCOC4)CO)O)O
InChI
InChI=1S/C15H21N5O5/c1-15(23)11(22)9(4-21)25-14(15)20-7-18-10-12(16-6-17-13(10)20)19-8-2-3-24-5-8/h6-9,11,14,21-23H,2-5H2,1H3,(H,16,17,19)/t8-,9-,11-,14-,15-/m1/s1
InChIKey
BPEIIXZHZSYVFH-LVSZHXFLSA-N
Cross-matching ID
PubChem CID
44447542
ChEBI ID
CHEMBL400190
TTD ID
D07DOE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 5'-Carbamoyl derivatives of 2'-C-methyl-purine nucleosides as selective A1 adenosine receptor agonists: affinity, efficacy, and selectivity for A1 ... Bioorg Med Chem. 2008 Jan 1;16(1):336-53.