Details of the Drug

General Information of Drug (ID: DM1ZH2U)

Drug Name
Isosorbide-2-(butylcarbamate)-5-benzoate
Synonyms CHEMBL494684; Isosorbide-2-(butylcarbamate)-5-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) 349.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H23NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(butan-2-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
Canonical SMILES
CCC(C)NC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H23NO6/c1-3-11(2)19-18(21)25-14-10-23-15-13(9-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,11,13-16H,3,9-10H2,1-2H3,(H,19,21)/t11?,13-,14+,15-,16-/m1/s1
InChIKey
PEHJQBISUGKFJH-IXCHPVQKSA-N
Cross-matching ID
PubChem CID
44568823
TTD ID
D0Y5KN

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.