Details of the Drug

General Information of Drug (ID: DM2UFXE)

• Drug Name: 1-benzyl-1H-indole-2,3-dione
• Synonyms: 1-Benzyl-1H-indole-2,3-dione; 1217-89-6; 1-benzylisatin; 1-benzylindole-2,3-dione; 1-benzyl-2,3-dihydro-1H-indole-2,3-dione; 1-benzylindoline-2,3-dione; 1-Benzyl-2,3-indolinedione; 1H-indole-2,3-dione, 1-(phenylmethyl)-; 1H-Indole-2,3-dione,1-(phenylmethyl)-; benzylisatin; N-benzylisatin; N-benzyl isatin; 4kwf; NSC100000; AC1Q6FLI; AC1Q6FLG; AC1L6CGC; Isatin-based compound, 14; AC1Q6K6Z; N1-benzyl-indole-2,3-dione; CHEMBL115581; SCHEMBL2087729; BDBM22794; CTK4B2748; DTXSID30295164; SIISFRLGYDVIRG-UHFFFAOYSA-N; MolPort-000-322-417

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); 237.25
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H11NO2
  IUPAC Name: 1-benzylindole-2,3-dione
  Canonical SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)C2=O
  InChI: InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
  InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 264734
  CAS Number: 1217-89-6
  TTD ID: D0O0LU

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.