Details of the Drug

General Information of Drug (ID: DMD3ZNP)

Drug Name

2-chloro-2'-C-methyl-tecadenoson

Synonyms

CHEMBL400782; 2-chloro-2''-C-methyl-tecadenoson

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)

385.8

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C15H20ClN5O5
IUPAC Name: (2R,3R,4R,5R)-2-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Canonical SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N[C@@H]4CCOC4)CO)O)O
InChI: InChI=1S/C15H20ClN5O5/c1-15(24)10(23)8(4-22)26-13(15)21-6-17-9-11(18-7-2-3-25-5-7)19-14(16)20-12(9)21/h6-8,10,13,22-24H,2-5H2,1H3,(H,18,19,20)/t7-,8-,10-,13-,15-/m1/s1
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-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 A2b receptor (ADORA2B)	TTNE7KG	AA2BR_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	5'-Carbamoyl derivatives of 2'-C-methyl-purine nucleosides as selective A1 adenosine receptor agonists: affinity, efficacy, and selectivity for A1 ... Bioorg Med Chem. 2008 Jan 1;16(1):336-53.