Details of the Drug

General Information of Drug (ID: DMSQ538)

Drug Name
Isosorbide-2-benzylcarbamate-5-pentanoate
Synonyms CHEMBL521666; Isosorbide-2-benzylcarbamate-5-pentanoate
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) 363.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H25NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pentanoate
Canonical SMILES
CCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C19H25NO6/c1-2-3-9-16(21)25-14-11-23-18-15(12-24-17(14)18)26-19(22)20-10-13-7-5-4-6-8-13/h4-8,14-15,17-18H,2-3,9-12H2,1H3,(H,20,22)/t14-,15+,17-,18-/m1/s1
InChIKey
CFMVNQSTYPRCII-CYGHRXIMSA-N
Cross-matching ID
PubChem CID
25128787
TTD ID
D04JCW

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.