Details of the Drug

General Information of Drug (ID: DMNCP8Y)

Drug Name

2-(3''-pyrrolylethyloxy)adenosine

Synonyms

CHEMBL222945; 2-(3'-Pyrrolylethyloxy)Adenosine; BDBM50208806; 2-(3''''-pyrrolylethyloxy)adenosine

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)

376.37

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C16H20N6O5
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-pyrrol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CNC=C1CCOC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI: InChI=1S/C16H20N6O5/c17-13-10-14(21-16(20-13)26-4-2-8-1-3-18-5-8)22(7-19-10)15-12(25)11(24)9(6-23)27-15/h1,3,5,7,9,11-12,15,18,23-25H,2,4,6H2,(H2,17,20,21)/t9-,11-,12-,15-/m1/s1
InChIKey: OBDCLFIHFXHMSJ-SDBHATRESA-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	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.