Details of the Drug

General Information of Drug (ID: DMD4WRH)

Drug Name
Isosorbide-2-benzylcarbamate-5-acetate
Synonyms CHEMBL493460; Isosorbide-2-benzylcarbamate-5-acetate
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) 321.32
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H19NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
Canonical SMILES
CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C16H19NO6/c1-10(18)22-12-8-20-15-13(9-21-14(12)15)23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3,(H,17,19)/t12-,13+,14-,15-/m1/s1
InChIKey
RMUIRACCZOGQBC-LXTVHRRPSA-N
Cross-matching ID
PubChem CID
25128786
TTD ID
D06BDB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Isosorbide-2-carbamate esters: potent and selective butyrylcholinesterase inhibitors. J Med Chem. 2008 Oct 23;51(20):6400-9.