Details of the Drug

General Information of Drug (ID: DM6FVDO)

Drug Name
Isosorbide-2-benzyl carbamate
Synonyms isosorbide-2-benzyl carbamate; Isosorbide-2-benzylcarbamate; CHEMBL524046
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) 279.29
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H17NO5
IUPAC Name
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
Canonical SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)NCC3=CC=CC=C3)O
InChI
InChI=1S/C14H17NO5/c16-10-7-18-13-11(8-19-12(10)13)20-14(17)15-6-9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,15,17)/t10-,11+,12-,13-/m1/s1
InChIKey
LYJZFQNPWOVWIJ-YVECIDJPSA-N
Cross-matching ID
PubChem CID
25129492
TTD ID
D0W4WB

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.