Details of the Drug

General Information of Drug (ID: DM2D78W)

Drug Name

2-ethynyl-N6-methoxyadenosine

Synonyms

CHEMBL374019; 2-ethynyl-N6-methoxyadenosine; SCHEMBL4389749

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)

321.29

Logarithm of the Partition Coefficient (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C13H15N5O5
IUPAC Name: (2R,3R,4S,5R)-2-[2-ethynyl-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: CONC1=C2C(=NC(=N1)C#C)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C13H15N5O5/c1-3-7-15-11(17-22-2)8-12(16-7)18(5-14-8)13-10(21)9(20)6(4-19)23-13/h1,5-6,9-10,13,19-21H,4H2,2H3,(H,15,16,17)/t6-,9-,10-,13-/m1/s1
InChIKey: DPDYWTZJFUXIEE-ZRFIDHNTSA-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.