Details of the Drug

General Information of Drug (ID: DMP6E34)

Drug Name
Isosorbide-2-benzylcarbamate-5-propionate
Synonyms CHEMBL493672; Isosorbide-2-benzylcarbamate-5-propionate
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) 335.4
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] propanoate
Canonical SMILES
CCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C17H21NO6/c1-2-14(19)23-12-9-21-16-13(10-22-15(12)16)24-17(20)18-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,8-10H2,1H3,(H,18,20)/t12-,13+,15-,16-/m1/s1
InChIKey
FDUDHTXZERVRTN-OCVGTWLNSA-N
Cross-matching ID
PubChem CID
25129847
TTD ID
D04PKD

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.