Details of the Drug

General Information of Drug (ID: DMPW75L)

• Drug Name: 1-methyl-1H-indole-2,3-dione
• Synonyms: N-Methylisatin; 2058-74-4; 1-Methylisatin; 1-methylindoline-2,3-dione; 1-Methyl-1H-indole-2,3-dione; 1-methylindole-2,3-dione; 1H-Indole-2,3-dione, 1-methyl-; 1-Methyl-indole-2,3-dione; NSC 42449; 1 methylisatine; OL-57; 1-methyl-2,3-dihydro-1H-indole-2,3-dione; 1-Methyl-2,3-indolinedione; INDOLE-2,3-DIONE, 1-METHYL-; EINECS 218-164-9; N-methylindol-2,3-dione; BRN 0128280; N-Methylindoline-2,3-dione; 1-Methyl-2,3-dihydroindole-2,3-dione; CHEMBL60569; VCYBVWFTGAZHGH-UHFFFAOYSA-N; MFCD00005812; 1-Methylisatin, 98%

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); 161.16
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H7NO2
  IUPAC Name: 1-methylindole-2,3-dione
  Canonical SMILES: CN1C2=CC=CC=C2C(=O)C1=O
  InChI: InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
  InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16358
  CAS Number: 2058-74-4
  TTD ID: D0U3JD

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.