Details of the Drug

General Information of Drug (ID: DM5XEZI)

Drug Name
Isosorbide-2-benzylcarbamate-5-(o-toluate)
Synonyms CHEMBL583687; Isosorbide-2-benzylcarbamate-5-(o-toluate)
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) 397.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H23NO6
IUPAC Name
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
Canonical SMILES
CC1=CC=CC=C1C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C22H23NO6/c1-14-7-5-6-10-16(14)21(24)28-17-12-26-20-18(13-27-19(17)20)29-22(25)23-11-15-8-3-2-4-9-15/h2-10,17-20H,11-13H2,1H3,(H,23,25)/t17-,18+,19-,20-/m1/s1
InChIKey
XMIPVPSZMVVUST-IYWMVGAKSA-N
Cross-matching ID
PubChem CID
45487256
TTD ID
D0EQ1Z

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-benzyl carbamate-5-salicylate, a peripheral anionic site binding subnanomolar selective butyrylcholinesterase inhibitor. J Med Chem. 2010 Feb 11;53(3):1190-9.