Details of the Drug

General Information of Drug (ID: DMV1GLP)

Drug Name
Isosorbide-di-(propylcarbamate)
Synonyms Isosorbide-di-(propylcarbamate); CHEMBL600622
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) 316.35
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H24N2O6
IUPAC Name
[(3S,3aR,6R,6aR)-6-(propylcarbamoyloxy)-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]2OC(=O)NCCC
InChI
InChI=1S/C14H24N2O6/c1-3-5-15-13(17)21-9-7-19-12-10(8-20-11(9)12)22-14(18)16-6-4-2/h9-12H,3-8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+,11-,12-/m1/s1
InChIKey
FHZOSQQIPPAAMJ-WRWGMCAJSA-N
Cross-matching ID
PubChem CID
46232685
TTD ID
D0FP5F

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-based cholinesterase inhibitors; replacement of 5-ester groups leading to increased stability. Bioorg Med Chem. 2010 Feb;18(3):1045-53.