Details of the Drug

General Information of Drug (ID: DMMESIU)

Drug Name

2,5'-dichloro-5'-deoxy-N6-cyclopentyladenosine

Synonyms

CHEMBL477445; BDBM50267394; 2,5''-dichloro-5''-deoxy-N6-cyclopentyladenosine

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)

388.2

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C15H19Cl2N5O3
IUPAC Name: (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
Canonical SMILES: C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CCl)O)O
InChI: InChI=1S/C15H19Cl2N5O3/c16-5-8-10(23)11(24)14(25-8)22-6-18-9-12(19-7-3-1-2-4-7)20-15(17)21-13(9)22/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1
InChIKey: GWUOJELSUSGGDU-IDTAVKCVSA-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 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	N6-Cycloalkyl- and N6-bicycloalkyl-C5'(C2')-modified adenosine derivatives as high-affinity and selective agonists at the human A1 adenosine recept... J Med Chem. 2009 Apr 23;52(8):2393-406.