Details of the Drug

General Information of Drug (ID: DMCZLKA)

• Drug Name: 7-chloro-1H-indole-2,3-dione
• Synonyms: 7-Chloroisatin; 7477-63-6; 7-chloro-1H-indole-2,3-dione; 7-chloroindoline-2,3-dione; 7-chloro-2,3-dihydro-1H-indole-2,3-dione; 7-chloro-2,3-indolinedione; MLS003171490; 1H-INDOLE-2,3-DIONE, 7-CHLORO-; 1H-Indole-2,3-dione,7-chloro-; MFCD00022796; 7-chloro-1H-benzo[d]azolidine-2,3-dione; 7-chlorisatin; 7-chloro isatin; NSC400868; PubChem15537; 7-Chloroisatin, 97%; AC1Q3HYB; AC1L7ZVK; AC1Q3KGY; ACMC-209zr4; 7-Chloroindole-2,3-dione; Isatin-based compound, 43; KSC640I8T; 7-chloro-indoline-2,3-dione; SCHEMBL1247382; CHEMBL222190

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); 1.5
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C8H4ClNO2
  IUPAC Name: 7-chloro-1H-indole-2,3-dione
  Canonical SMILES: C1=CC2=C(C(=C1)Cl)NC(=O)C2=O
  InChI: InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
  InChIKey: MPLXQMMMGDYXIT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 344135
  CAS Number: 7477-63-6
  TTD ID: D0X0ER

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.