Details of the Drug

General Information of Drug (ID: DMK3TEV)

• Drug Name: 5-(trifluoromethoxy)-1H-indole-2,3-dione
• Synonyms: 5-(Trifluoromethoxy)isatin; 169037-23-4; 5-(TRIFLUOROMETHOXY)INDOLINE-2,3-DIONE; 5-(trifluoromethoxy)-1H-indole-2,3-dione; 5-trifluoromethoxyisatin; 5-Trifluoromethoxy-1H-indole-2,3-dione; 1H-Indole-2,3-dione, 5-(trifluoromethoxy)-; MFCD00192524; 5-(Trifluoromethoxy)-2,3-indolinedione; AK-33632; 5-(Trifluoromethoxy)isatin, 97%; AC1MBXBJ; 5-trifluoromethoxy isatin; buttpark 34\07-90; ACMC-209dz9; Isatin-based compound, 36; 5-(trifluoromethoxy)-isatin; KSC498C3D; SCHEMBL457929; CHEMBL116649; KS-00000IZD; BDBM22816

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); 231.13
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C9H4F3NO3
  IUPAC Name: 5-(trifluoromethoxy)-1H-indole-2,3-dione
  Canonical SMILES: C1=CC2=C(C=C1OC(F)(F)F)C(=O)C(=O)N2
  InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)16-4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
  InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2732752
  CAS Number: 169037-23-4
  TTD ID: D0ZR2T

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.