Details of the Drug

General Information of Drug (ID: DME4GBS)

Drug Name
6-ethylamino-2-(3''-indolyl)ethyloxy)adenosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 424.5
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H24N6O4
IUPAC Name
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyloxolane-3,4-diol
Canonical SMILES
CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)OCCC4=CNC5=CC=CC=C54)N)O)O
InChI
InChI=1S/C21H24N6O4/c1-2-14-16(28)17(29)20(31-14)27-10-24-15-18(22)25-21(26-19(15)27)30-8-7-11-9-23-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-17,20,23,28-29H,2,7-8H2,1H3,(H2,22,25,26)/t14-,16-,17-,20-/m1/s1
InChIKey
USRXNKLXHDLOMQ-WVSUBDOOSA-N
Cross-matching ID
PubChem CID
44420925
TTD ID
D0P1JJ

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 A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
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.