Details of the Drug

General Information of Drug (ID: DMQAEZP)

Drug Name
Isosorbide-2-(propylcarbamate)-5-mononitrate
Synonyms CHEMBL494519; Isosorbide-2-(propylcarbamate)-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) 276.24
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H16N2O7
IUPAC Name
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-propylcarbamate
Canonical SMILES
CCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChI
InChI=1S/C10H16N2O7/c1-2-3-11-10(13)18-6-4-16-9-7(19-12(14)15)5-17-8(6)9/h6-9H,2-5H2,1H3,(H,11,13)/t6-,7+,8+,9+/m0/s1
InChIKey
HZZGTUOWJWTZKT-JQCXWYLXSA-N
Cross-matching ID
PubChem CID
25129844
TTD ID
D0WH4J

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.