Details of the Drug

General Information of Drug (ID: DMD8Q3E)

Drug Name

2-(3''(5''-chloro-indolyl)ethyloxy)adenosine

Synonyms

CHEMBL222442; BDBM50208782; 2-(3''''(5''''-chloro-indolyl)ethyloxy)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)

460.9

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H21ClN6O5
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(5-chloro-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CC2=C(C=C1Cl)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI: InChI=1S/C20H21ClN6O5/c21-10-1-2-12-11(5-10)9(6-23-12)3-4-31-20-25-17(22)14-18(26-20)27(8-24-14)19-16(30)15(29)13(7-28)32-19/h1-2,5-6,8,13,15-16,19,23,28-30H,3-4,7H2,(H2,22,25,26)/t13-,15-,16-,19-/m1/s1
InChIKey: RBLGZQGAVZQMSY-NVQRDWNXSA-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.