Details of the Drug

General Information of Drug (ID: DMKC1GI)

Drug Name

2-[(4-acetylphenyl)ethynyl]-N6-methoxyadenosine

Synonyms

CHEMBL385770; 2-[(4-acetylphenyl)ethynyl]-N6-methoxyadenosine; SCHEMBL4383259

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)

439.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C21H21N5O6
IUPAC Name: 1-[4-[2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]ethynyl]phenyl]ethanone
Canonical SMILES: CC(=O)C1=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/C21H21N5O6/c1-11(28)13-6-3-12(4-7-13)5-8-15-23-19(25-31-2)16-20(24-15)26(10-22-16)21-18(30)17(29)14(9-27)32-21/h3-4,6-7,10,14,17-18,21,27,29-30H,9H2,1-2H3,(H,23,24,25)/t14-,17-,18-,21-/m1/s1
InChIKey: MPFGTODTMYCUJG-HAXDFEGKSA-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]

------------------------------------------------------------------------------------

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.