Details of the Drug

General Information of Drug (ID: DM74RMP)

• Drug Name: 1-phenyl-1H-indole-2,3-dione
• Synonyms: 1-Phenylisatin; 723-89-7; 1-Phenylindoline-2,3-dione; 1-Phenyl-1H-indole-2,3-dione; 1-phenylindole-2,3-dione; 1H-Indole-2,3-dione, 1-phenyl-; 1-Phenyl-indole-2,3-dione; INDOLE-2,3-DIONE, 1-PHENYL-; NSC 100013; BRN 0164531; 1H-Indole-2,3-dione, 1-phenyl- (9CI); 1-phenyl-2,3-dihydro-1H-indole-2,3-dione; UWCPWBIMRYXUOU-UHFFFAOYSA-N; AE-641/30401023; N-Phenylisatin; SMR000131753; phenylisatin; phenylindoledione; Phenyl Isatin; N-phenyl isatin; 1-phenyl isatin; NSC100013; 1-Phenylisatin,98%; 1-Phenylisatin, 97%; Isatin-based compound,

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); 223.23
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H9NO2
  IUPAC Name: 1-phenylindole-2,3-dione
  Canonical SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)C2=O
  InChI: InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H
  InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12884
  CAS Number: 723-89-7
  TTD ID: D01HRG

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.