Details of the Drug

General Information of Drug (ID: DM1KA9R)

Drug Name
N6-methoxy-2-[(4-methylphenyl)ethynyl]adenosine
Synonyms CHEMBL426537; N6-methoxy-2-[(4-methylphenyl)ethynyl]adenosine; SCHEMBL4386994
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) 411.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H21N5O5
IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
Canonical SMILES
CC1=CC=C(C=C1)C#CC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NOC
InChI
InChI=1S/C20H21N5O5/c1-11-3-5-12(6-4-11)7-8-14-22-18(24-29-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)30-20/h3-6,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKey
QEUCNKIJAMGFSL-AEVYOOLXSA-N
Cross-matching ID
PubChem CID
9801709
TTD ID
D0Q5HW

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 N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor. J Med Chem. 2007 Mar 22;50(6):1222-30.