Details of the Drug

General Information of Drug (ID: DMIQ1X3)

Drug Name
5-methylenearisteromycin
Synonyms CHEMBL262063; 5-methylenearisteromycin; 5'-Methylenearisteromycin; BDBM50373100
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) 277.28
Logarithm of the Partition Coefficient (xlogp) -1.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C12H15N5O3
IUPAC Name
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methylidenecyclopentane-1,2-diol
Canonical SMILES
C=C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI
InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)/t6-,8+,9+,10-/m0/s1
InChIKey
REGXGANNNMTWAW-ZQNVIIHSSA-N
Cross-matching ID
PubChem CID
11737492
ChEBI ID
CHEMBL262063
TTD ID
D0D2MS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosylhomocysteinase (AHCY) TTE2KUJ SAHH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase. Bioorg Med Chem. 2008 Apr 1;16(7):3809-15.