Details of the Drug

General Information of Drug (ID: DMDG59X)

• Drug Name: N6-methoxy-2-phenylethynyladenosine
• Synonyms: CHEMBL441707; N6-methoxy-2-phenylethynyladenosine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 397.4
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C19H19N5O5
  IUPAC Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-3,4-diol
  Canonical SMILES: CONC1=C2C(=NC(=N1)C#CC3=CC=CC=C3)N(C=N2)[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O
  InChI: InChI=1S/C19H19N5O5/c1-28-23-17-14-18(22-13(21-17)8-7-11-5-3-2-4-6-11)24(10-20-14)19-16(27)15(26)12(9-25)29-19/h2-6,10,12,15-16,19,25-27H,9H2,1H3,(H,21,22,23)/t12-,15+,16+,19+/m0/s1
  InChIKey: GWYJBOYUQUUQGN-GCUGWZBJSA-N
• Cross-matching ID:
  PubChem CID: 44420681
  TTD ID: D03POP

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]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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.