Details of the Drug

General Information of Drug (ID: DMNSTKD)

Drug Name
Isosorbide-di-(butylcarbamate)
Synonyms Isosorbide-di-(butylcarbamate); CHEMBL606050
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) 344.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H28N2O6
IUPAC Name
[(3S,3aR,6R,6aR)-6-(butylcarbamoyloxy)-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]2OC(=O)NCCCC
InChI
InChI=1S/C16H28N2O6/c1-3-5-7-17-15(19)23-11-9-21-14-12(10-22-13(11)14)24-16(20)18-8-6-4-2/h11-14H,3-10H2,1-2H3,(H,17,19)(H,18,20)/t11-,12+,13-,14-/m1/s1
InChIKey
KFJGIBINELGQIA-XJFOESAGSA-N
Cross-matching ID
PubChem CID
46232686
TTD ID
D05XPW

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.