Details of the Drug

General Information of Drug (ID: DMTRCSV)

Drug Name
Isosorbide-2-(benzylcarbamate)-5-benzoate
Synonyms CHEMBL523830; Isosorbide-2-(benzylcarbamate)-5-benzoate; BDBM50253231; (3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofuro[3,2-b]furan-3-yl benzoate
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) 383.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H21NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
Canonical SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)NCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H21NO6/c23-20(15-9-5-2-6-10-15)27-16-12-25-19-17(13-26-18(16)19)28-21(24)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,24)/t16-,17+,18-,19-/m1/s1
InChIKey
NIWDLVRLOCHGOV-FCGDIQPGSA-N
Cross-matching ID
PubChem CID
25129141
TTD ID
D0LL8H

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.