Details of the Drug

General Information of Drug (ID: DM46VT2)

• Drug Name: 7-(trifluoromethyl)-1H-indole-2,3-dione
• Synonyms: 391-12-8; 7-Trifluoromethylisatin; 7-(Trifluoromethyl)isatin; 7-(Trifluoromethyl)indoline-2,3-dione; 7-(Trifluoromethyl)-1H-indole-2,3-dione; 7-trifluoromethyl-1h-indole-2,3-dione; 7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione; MXLDJTXXAYVWDF-UHFFFAOYSA-N; 1H-INDOLE-2,3-DIONE, 7-(TRIFLUOROMETHYL)-; 7-(trifluoromethyl)-1~{H}-indole-2,3-dione; 7-Trifluoroisatin; PubChem9557; AC1LCPWB; ACMC-1CLGD; 7-trifluoromethyl-isatin; Isatin-based compound, 45; AC1Q4IR6; KSC493C7F; SCHEMBL594546; CHEMBL376435; Jsp006801; CTK3J3172

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); 215.13
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C9H4F3NO2
  IUPAC Name: 7-(trifluoromethyl)-1H-indole-2,3-dione
  Canonical SMILES: C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
  InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
  InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 604575
  CAS Number: 391-12-8
  TTD ID: D0E5ZP

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.