Details of the Drug

General Information of Drug (ID: DMHBO17)

• Drug Name: 4,6-dichloro-1H-indole-2,3-dione
• Synonyms: 4,6-Dichloroisatin; 18711-15-4; 4,6-Dichloro-1H-indole-2,3-dione; 4,6-DICHLOROINDOLINE-2,3-DIONE; 4,6-dichloro-2,3-dihydro-1H-indole-2,3-dione; 1H-Indole-2,3-dione,4,6-dichloro-; CGCVHJCZBIYRQC-UHFFFAOYSA-N; 4,6-dichloro-1H-benzo[d]azoline-2,3-dione; 4,6-dichlorisatin; NSC72897; AC1L5KVQ; AC1Q3MQL; Isatin-based compound, 50; SCHEMBL124586; CHEMBL385800; Jsp003834; BDBM22830; CTK4D9417; 4,6-dichloroindolin-2,3-dione; DTXSID60291058; 4,6-Dichloro-2,3-indolinedione; MolPort-001-969-148; ACT09176; ZINC1698777; ZERO/005650; KS-00000J1A

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); 216.02
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H3Cl2NO2
  IUPAC Name: 4,6-dichloro-1H-indole-2,3-dione
  Canonical SMILES: C1=C(C=C(C2=C1NC(=O)C2=O)Cl)Cl
  InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
  InChIKey: CGCVHJCZBIYRQC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 251908
  CAS Number: 18711-15-4
  TTD ID: D04EXR

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] Selective inhibition of carboxylesterases by isatins, indole-2,3-diones. J Med Chem. 2007 Apr 19;50(8):1876-85.