Details of the Drug

General Information of Drug (ID: DMFHDWG)

• Drug Name: 5,7-dichloro-1H-indole-2,3-dione
• Synonyms: 5,7-Dichloroisatin; 6374-92-1; 5,7-Dichloroindoline-2,3-dione; 5,7-Dichloro-1H-indole-2,3-dione; 1H-Indole-2,3-dione, 5,7-dichloro-; NSC26045; 5,7-dichloro-2,3-dihydro-1H-indole-2,3-dione; MLS002639083; AYGGQJHJRFZDFH-UHFFFAOYSA-N; 5,7-dichloro-1H-benzo[d]azolidine-2,3-dione; 5,7-dichlor-1h-indol-2,3-dion; EINECS 228-928-3; Indole-2,3-dione, 5,7-dichloro-; Isatin,7-dichloro-; PubChem22561; AC1Q3MQY; Isatin, 5,7-dichloro-; ACMC-1B7TC; NCIMech_000038; Isatin-based compound, 53; Cambridge id 5228213; AC1Q3I9X; CBDivE_012174

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: 5,7-dichloro-1H-indole-2,3-dione
  Canonical SMILES: C1=C(C=C(C2=C1C(=O)C(=O)N2)Cl)Cl
  InChI: InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
  InChIKey: AYGGQJHJRFZDFH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 80771
  CAS Number: 6374-92-1
  TTD ID: D0NJ4G

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.