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
  ChEBI ID: CHEMBL385800
  CAS Number: 18711-15-4
  TTD ID: D04EXR
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.