Details of the Drug

General Information of Drug (ID: DMNZYWR)

• Drug Name: 1-(3,3-Dimethyl-2-oxo-butyl)-1H-indole-2,3-dione
• Synonyms: 1-(3,3-dimethyl-2-oxobutyl)-1H-indole-2,3-dione; 1-(3,3-dimethyl-2-oxobutyl)indole-2,3-dione; 214417-82-0; CHEMBL82686; AC1MU297; CTK7F3764; MolPort-003-013-041; ZINC3037941; ALBB-006420; STK506481; AKOS001570268; MCULE-7778783398; CCG-198354; TR-059060; SR-01000550574; 1-(2-Oxo-3,3-dimethylbutyl)-2,3-indolinedione

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); 245.27
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H15NO3
  IUPAC Name: 1-(3,3-dimethyl-2-oxobutyl)indole-2,3-dione
  Canonical SMILES: CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=O)C1=O
  InChI: InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3
  InChIKey: GGQBSDZGSYIVQW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3659236
  TTD ID: D0VP6M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]
Plasminogen (PLG)	TTP86E2	PLMN_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
Plasminogen (PLG)	DTT	PLG	8.61E-01	-0.01	-0.09

References

• [1] Parallel synthesis of isatin-based serine protease inhibitors. Bioorg Med Chem Lett. 2000 Nov 20;10(22):2501-4.