Details of the Drug

General Information of Drug (ID: DM6BIOP)

• Drug Name: 2-(3''-(5''-hydroxyindolyl)ethyloxy)adenosine
• Synonyms: CHEMBL222500; BDBM50208785; 2-(3''''-(5''''-hydroxyindolyl)ethyloxy)adenosine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 442.4
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C20H22N6O6
  IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(5-hydroxy-1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
  Canonical SMILES: C1=CC2=C(C=C1O)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/C20H22N6O6/c21-17-14-18(26(8-23-14)19-16(30)15(29)13(7-27)32-19)25-20(24-17)31-4-3-9-6-22-12-2-1-10(28)5-11(9)12/h1-2,5-6,8,13,15-16,19,22,27-30H,3-4,7H2,(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
  InChIKey: CPKNPTKTLVLFFU-NVQRDWNXSA-N
• Cross-matching ID:
  PubChem CID: 16202841
  TTD ID: D0P0BV

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]

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.