Details of the Drug

General Information of Drug (ID: DME0OGM)

Drug Name
11,12-dihydro-dibenzo[a,e]cyclooctene-5,6-dione
Synonyms AC1MBM6T; CHEMBL235931; SCHEMBL13712393; ZINC3848035; AKOS004901956
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) 236.26
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H12O2
IUPAC Name
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione
Canonical SMILES
C1CC2=CC=CC=C2C(=O)C(=O)C3=CC=CC=C31
InChI
InChI=1S/C16H12O2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2
InChIKey
FBFVXHNJGVOZPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2752926
TTD ID
D05XRY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.