Details of the Drug

General Information of Drug (ID: DMSEL5W)

Drug Name

N6-methoxy-2-[(2-pyridinyl)ethynyl]adenosine

Synonyms

CHEMBL223327; N6-methoxy-2-[(2-pyridinyl)ethynyl]adenosine; SCHEMBL4380052; BDBM50205697

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

398.4

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C18H18N6O5
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolane-3,4-diol
Canonical SMILES: CONC1=C2C(=NC(=N1)C#CC3=CC=CC=N3)N(C=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)6-5-10-4-2-3-7-19-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-4,7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
InChIKey: CMMXTSNUEHRJEY-XKLVTHTNSA-N

Cross-matching ID

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]

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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.