Details of the Drug

General Information of Drug (ID: DM75OR8)

• Drug Name: 1,2-dicyclohexylethane-1,2-dione
• Synonyms: Ethanedione, dicyclohexyl-; 951-88-2; 1,2-dicyclohexylethane-1,2-dione; 1,2-Dicyclohexylethanedione; SCHEMBL3071715; CHEMBL235287; 1,2-Dione-Based Compound, 7; BDBM22850; CTK3G8986; DTXSID40473153; 1,2-dicyclohexyl-1,2-ethanedione; 1,2-dicyclohexyl-ethane-1,2-dione

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); 222.32
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H22O2
  IUPAC Name: 1,2-dicyclohexylethane-1,2-dione
  Canonical SMILES: C1CCC(CC1)C(=O)C(=O)C2CCCCC2
  InChI: InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
  InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11806279
  CAS Number: 951-88-2
  TTD ID: D0LJ2F

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] 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.