Details of the Drug

General Information of Drug (ID: DM2W9NO)

Drug Name
N6-(3-Iodobenzyl)-2'-O-methyladenosine
Synonyms CHEMBL428377; BDBM50215115
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) 497.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H20IN5O4
IUPAC Name
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-4-methoxyoxolan-3-ol
Canonical SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)CO)O
InChI
InChI=1S/C18H20IN5O4/c1-27-15-14(26)12(7-25)28-18(15)24-9-23-13-16(21-8-22-17(13)24)20-6-10-3-2-4-11(19)5-10/h2-5,8-9,12,14-15,18,25-26H,6-7H2,1H3,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey
OATZXEKAXIIRDK-SCFUHWHPSA-N
Cross-matching ID
PubChem CID
44436081
TTD ID
D04SDD

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 Design, synthesis, and biological evaluation of LNA nucleosides as adenosine A3 receptor ligands. Bioorg Med Chem. 2007 Aug 15;15(16):5440-7.