Details of the Drug

General Information of Drug (ID: DMG69IX)

Drug Name
Isosorbide-2-benzylcarbamate-5-triflate
Synonyms CHEMBL492636; Isosorbide-2-benzylcarbamate-5-triflate
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): 1 Molecular Weight (mw) 455.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C16H16F3NO9S
IUPAC Name
[(3S,3aR,6R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl trifluoromethanesulfonate
Canonical SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)OS(=O)(=O)C(F)(F)F)OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C16H16F3NO9S/c17-16(18,19)30(23,24)29-15(22)28-11-8-26-12-10(7-25-13(11)12)27-14(21)20-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,20,21)/t10-,11+,12+,13+/m0/s1
InChIKey
WOSIHMSPFKVEAI-UMSGYPCISA-N
Cross-matching ID
PubChem CID
44568822
TTD ID
D08BKE

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.