Details of the Drug

General Information of Drug (ID: DM4ZYRP)

Drug Name
Isosorbide-2-(cyclohexylcarbamate)-5-mononitrate
Synonyms CHEMBL521852; Isosorbide-2-(cyclohexylcarbamate)-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) 316.31
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H20N2O7
IUPAC Name
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-cyclohexylcarbamate
Canonical SMILES
C1CCC(CC1)NC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O[N+](=O)[O-]
InChI
InChI=1S/C13H20N2O7/c16-13(14-8-4-2-1-3-5-8)21-9-6-19-12-10(22-15(17)18)7-20-11(9)12/h8-12H,1-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1
InChIKey
HHQBHYZANLCQHI-IRCOFANPSA-N
Cross-matching ID
PubChem CID
25133942
TTD ID
D05QFR

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.