Details of the Drug

General Information of Drug (ID: DMOUPNT)

• Drug Name: 1-(4-chlorobenzyl)-1H-indole-2,3-dione
• Synonyms: 1-(4-Chlorobenzyl)-1H-indole-2,3-dione; 26960-66-7; 1-(4-chloro-benzyl)-1h-indole-2,3-dione; 1-(4-Chlorobenzyl)indoline-2,3-dione; NSC127077; 1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione; 1-[(4-chlorophenyl)methyl]indole-2,3-dione; 1-[(4-chlorophenyl)methyl]benzo[d]azolidine-2,3-dione; 4-chlorobenzylisatin; NSC 127077; AC1Q3JHP; AC1Q3NUX; AC1Q3JHO; CBMicro_042181; AC1L5N5R; Isatin-based compound, 15; Cambridge id 6046772; 1-(4-chlorobenzyl)-isatin; CHEMBL376291; SCHEMBL3027106; BDBM22795; CTK4F8812; KS-00001RNX

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); 271.7
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H10ClNO2
  IUPAC Name: 1-[(4-chlorophenyl)methyl]indole-2,3-dione
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Cl
  InChI: InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
  InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 277990
  CAS Number: 26960-66-7
  TTD ID: D0C9AD

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.