General Information of Drug (ID: DMWOB7Q)

Drug Name
3,5-Di-tert-butyl-[1,2]benzoquinone
Synonyms
3383-21-9; 3,5-Di-tert-butyl-o-benzoquinone; 3,5-Di-tert-butyl-1,2-benzoquinone; 3,5-di(tert-butyl)benzo-1,2-quinone; 3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)-; 3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione; o-Benzoquinone, 3,5-di-tert-butyl-; 3,5-di-tert-butylbenzo-1,2-quinone; NOUZOVBGCDDMSX-UHFFFAOYSA-N; 3,5-di-t-butyl-1,2-benzoquinone; 3,5-Ditert-butylbenzo-1,2-quinone; MFCD00001647; 3,5-bis(tert-butyl)cyclohexa-3,5-diene-1,2-dione; Benzil-related compound, 54; EINECS 222-189-0; NSC 149061; AC1Q6BRK
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) 220.31
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H20O2
IUPAC Name
3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione
Canonical SMILES
CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKey
NOUZOVBGCDDMSX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76915
CAS Number
3383-21-9
TTD ID
D0Z1WQ

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 Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.