Details of the Drug

General Information of Drug (ID: DM16P3N)

• Drug Name: 4-chloro-7-methyl-1H-indole-2,3-dione
• Synonyms: 61258-72-8; 4-Chloro-7-methyl isatin; 4-Chloro-7-methyl-1H-indole-2,3-dione; 4-chloro-7-methylisatin; 4-chloro-7-methylindoline-2,3-dione; 4-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione; 1H-Indole-2,3-dione,4-chloro-7-methyl-; 1H-Indole-2,3-dione, 4-chloro-7-methyl-; AC1LXYLJ; AC1Q2GPB; Isatin-based compound, 55; Cambridge id 5226020; MLS002473344; SCHEMBL950949; CHEMBL373715; CTK5B2947; BDBM22835; DTXSID20365244; MolPort-002-111-842; MWCJCUFHPFXQLS-UHFFFAOYSA-N; HMS2228G20; ZINC2169011; ALBB-024400; SBB066723; BBL005527

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); 195.6
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H6ClNO2
  IUPAC Name: 4-chloro-7-methyl-1H-indole-2,3-dione
  Canonical SMILES: CC1=C2C(=C(C=C1)Cl)C(=O)C(=O)N2
  InChI: InChI=1S/C9H6ClNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
  InChIKey: MWCJCUFHPFXQLS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1810509
  CAS Number: 61258-72-8
  TTD ID: D0B1TQ

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.