Details of the Drug

General Information of Drug (ID: DMIJ2GV)

Drug Name
I-ABA
Synonyms N6-(4-amino-3-iodobenzyl)adenosine; IABA
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 498.3
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C17H19IN6O4
IUPAC Name
(2R,3R,4S,5R)-2-[6-[(4-amino-3-iodophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CC(=C(C=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)I)N
InChI
InChI=1S/C17H19IN6O4/c18-9-3-8(1-2-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey
REGZQZHKIFOMRK-LSCFUAHRSA-N
Cross-matching ID
PubChem CID
125348
CAS Number
95523-14-1
TTD ID
D02OMP

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 Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 458).
2 Molecular cloning and characterization of the human A3 adenosine receptor. Proc Natl Acad Sci U S A. 1993 Nov 1;90(21):10365-9.