Details of the Drug

General Information of Drug (ID: DMLDOH6)

Drug Name

2-(3''-(benzoimidazole-1''-yl)ethyloxy)adenosine

Synonyms

CHEMBL221363; BDBM50208818

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)

427.4

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C19H21N7O5
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(benzimidazol-1-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CC=C2C(=C1)N=CN2CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI: InChI=1S/C19H21N7O5/c20-16-13-17(26(9-22-13)18-15(29)14(28)12(7-27)31-18)24-19(23-16)30-6-5-25-8-21-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,27-29H,5-7H2,(H2,20,23,24)/t12-,14-,15-,18-/m1/s1
InChIKey: KTEOQJBVVWABJA-SCFUHWHPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	Structure-activity relationships of 2,N(6),5'-substituted adenosine derivatives with potent activity at the A2B adenosine receptor. J Med Chem. 2007 Apr 19;50(8):1810-27.