Details of the Drug

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
• #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 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

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.