Details of the Drug

General Information of Drug (ID: DMG0TW2)

Drug Name
Isosorbide-2-(benzylcarbamate)-5-mononitrate
Synonyms CHEMBL445695; Isosorbide-2-(benzylcarbamate)-5-mononitrate
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) 324.29
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H16N2O7
IUPAC Name
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-benzylcarbamate
Canonical SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C14H16N2O7/c17-14(15-6-9-4-2-1-3-5-9)22-10-7-20-13-11(23-16(18)19)8-21-12(10)13/h1-5,10-13H,6-8H2,(H,15,17)/t10-,11+,12+,13+/m0/s1
InChIKey
XCUJUZNXFHRMEC-UMSGYPCISA-N
Cross-matching ID
PubChem CID
11573367
TTD ID
D0IC5U

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.