Details of the Drug

General Information of Drug (ID: DMUDS12)

Drug Name
Isosorbide-2-(butylcarbamate)-5-mononitrate
Synonyms Isosorbide-2-(butylcarbamate)-5-mononitrate; CHEMBL494520; BDBM50253227
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) 290.27
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C11H18N2O7
IUPAC Name
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-butylcarbamate
Canonical SMILES
CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChI
InChI=1S/C11H18N2O7/c1-2-3-4-12-11(14)19-7-5-17-10-8(20-13(15)16)6-18-9(7)10/h7-10H,2-6H2,1H3,(H,12,14)/t7-,8+,9+,10+/m0/s1
InChIKey
ZRPGNSMQMBUVBC-SGIHWFKDSA-N
Cross-matching ID
PubChem CID
25133941
TTD ID
D01MAC

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.