Details of the Drug

General Information of Drug (ID: DM8LR62)

Drug Name

N6-methoxy-2-[(4-methoxyphenyl)ethynyl]adenosine

Synonyms

CHEMBL220158; N6-methoxy-2-[(4-methoxyphenyl)ethynyl]adenosine; SCHEMBL4381643

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)

427.4

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C20H21N5O6
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-methoxyphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
Canonical SMILES: COC1=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/C20H21N5O6/c1-29-12-6-3-11(4-7-12)5-8-14-22-18(24-30-2)15-19(23-14)25(10-21-15)20-17(28)16(27)13(9-26)31-20/h3-4,6-7,10,13,16-17,20,26-28H,9H2,1-2H3,(H,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKey: MZYNTNQYNANXII-AEVYOOLXSA-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.