Details of the Drug

General Information of Drug (ID: DMQ3Z17)

Drug Name
Isosorbide-2-benzylcarbamate-5-isonicotinate
Synonyms CHEMBL492481; Isosorbide-2-benzylcarbamate-5-isonicotinate
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) 384.4
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H20N2O6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
Canonical SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)NCC3=CC=CC=C3)OC(=O)C4=CC=NC=C4
InChI
InChI=1S/C20H20N2O6/c23-19(14-6-8-21-9-7-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-10-13-4-2-1-3-5-13/h1-9,15-18H,10-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKey
CPCJEEMJBNMGOE-XMTFNYHQSA-N
Cross-matching ID
PubChem CID
25129143
TTD ID
D09YLY

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.