Details of the Drug

General Information of Drug (ID: DM1KCUV)

Drug Name
2-(3''-(benzotriazole-1''-yl)ethyloxy)adenosine
Synonyms CHEMBL374737; BDBM50208808
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): 1 Molecular Weight (mw) 428.4
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C18H20N8O5
IUPAC Name
(2R,3R,4S,5R)-2-[6-amino-2-[2-(benzotriazol-1-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CC=C2C(=C1)N=NN2CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI
InChI=1S/C18H20N8O5/c19-15-12-16(25(8-20-12)17-14(29)13(28)11(7-27)31-17)22-18(21-15)30-6-5-26-10-4-2-1-3-9(10)23-24-26/h1-4,8,11,13-14,17,27-29H,5-7H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey
DNLYYBHYIBDUCX-LSCFUAHRSA-N
Cross-matching ID
PubChem CID
16202842
TTD ID
D04VYZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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.