Details of the Drug

General Information of Drug (ID: DMQ350F)

• Drug Name: 5-chloro-1H-indole-2,3-dione
• Synonyms: 5-Chloroisatin; 17630-76-1; 5-chloroindoline-2,3-dione; 5-Chloro-1H-indole-2,3-dione; 5-chlorisatin; 1H-Indole-2,3-dione, 5-chloro-; 5-chloro-2,3-dihydro-1H-indole-2,3-dione; 5-CHLORO ISATIN; 5-chlor-2,3-dioxoindolin; NSC 135811; XHDJYQWGFIBCEP-UHFFFAOYSA-N; MFCD00014567; 5-chlor-1h-indol-2,3-dion; 2HQ; EINECS 241-614-0; NSC135811; PubChem13607; ACMC-209zyf; 5-Chloroisatin, 97%; AC1Q3MRO; AC1Q3KL6; Isatin-based compound, 33; AC1Q3KL5; AC1L3D5R; 5-chloro-2,3-dioxoindolin; 5-Chloroindolin-2,3-dione; 1H-Indole-2, 5-chloro-; KSC174O1F

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); 181.57
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H4ClNO2
  IUPAC Name: 5-chloro-1H-indole-2,3-dione
  Canonical SMILES: C1=CC2=C(C=C1Cl)C(=O)C(=O)N2
  InChI: InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
  InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 87203
  ChEBI ID: CHEBI:149904
  CAS Number: 17630-76-1
  TTD ID: D03TPH

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.