Details of the Drug

General Information of Drug (ID: DMV275G)

• Drug Name: 1,2-indanedione
• Synonyms: 16214-27-0; 1H-Indene-1,2(3H)-dione; 1,2-Indanedione; Indan-1,2-dione; 1,2-Indandione; Indandione; 3H-indene-1,2-dione; 2,3-dihydro-1H-indene-1,2-dione; indane dione; NSC62555; indane-1,2-dione; ACMC-20a7vb; AI3-25041; AC1L3WEO; AC1Q6K5I; 1,2-Indanedione, 95%; Indan-1,2-dione, 97%; 1H-Indene-1,2(3H)dione; SCHEMBL669542; CHEMBL235288; 1,2-Dione-Based Compound, 9; CTK0I2756; BDBM22852; DTXSID50167314; 1,2-IND; MolPort-000-004-392; WFFZGYRTVIPBFN-UHFFFAOYSA-N; ZINC1691218; KS-00000C3N; NSC-62555; BBL103322; 8216AA; STL557132; ANW-61125

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); 146.14
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H6O2
  IUPAC Name: 3H-indene-1,2-dione
  Canonical SMILES: C1C2=CC=CC=C2C(=O)C1=O
  InChI: InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
  InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 123358
  CAS Number: 16214-27-0
  TTD ID: D01XGP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]
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.