Details of the Drug

General Information of Drug (ID: DMRBS50)

Drug Name

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

Synonyms

CHEMBL267421; N6-methoxy-2-[2-(trimethylsilyl)ethynyl]adenosine; SCHEMBL4378430

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

393.47

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C16H23N5O5Si
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-(2-trimethylsilylethynyl)purin-9-yl]oxolane-3,4-diol
Canonical SMILES: CONC1=C2C(=NC(=N1)C#C[Si](C)(C)C)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C16H23N5O5Si/c1-25-20-14-11-15(19-10(18-14)5-6-27(2,3)4)21(8-17-11)16-13(24)12(23)9(7-22)26-16/h8-9,12-13,16,22-24H,7H2,1-4H3,(H,18,19,20)/t9-,12-,13-,16-/m1/s1
InChIKey: UOJJCTHGWLSJEL-RVXWVPLUSA-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.