Details of the Drug

General Information of Drug (ID: DMCFTB8)

• Drug Name: Heptane-2,3-dione
• Synonyms: 2,3-HEPTANEDIONE; 96-04-8; Acetyl valeryl; Heptane-2,3-dione; Valerylacetyl; Acetylvaleryl; Acetyl pentanoyl; UNII-DK55DDE86P; DK55DDE86P; Benzil-related compound, 47; CHEBI:88623; MFCD00036550; FR-2294; Heptanedione; FEMA No. 2543; 2,3-Dioxoheptane; EINECS 202-472-5; 2,3-heptane dione; NSC 31668; 2,3 - Heptanedione; AC1L1UAC; SCHEMBL109416; ACMC-20978p; CHEMBL364588; DTXSID4059128; KS-00000YJN; FEMA 2543; CTK0C6666; BDBM22769; MolPort-002-501-994; FJPGAMCQJNLTJC-UHFFFAOYSA-N; NSC31668; ZINC1663926; 2,3-Heptanedione, >=97%, FG

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); 128.169
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C7H12O2
  IUPAC Name: heptane-2,3-dione
  Canonical SMILES: CCCCC(=O)C(=O)C
  InChI: InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
  InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 60983
  ChEBI ID: CHEBI:88623
  CAS Number: 96-04-8
  TTD ID: D05AVX

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.