Details of the Drug

General Information of Drug (ID: DM4OWM6)

• Drug Name: 1-hexadecyl-1H-indole-2,3-dione
• Synonyms: 1-hexadecyl-1H-indole-2,3-dione; C24H37NO2; 1-hexadecylindole-2,3-dione; AC1MXWVN; Isatin-based compound, 63; CHEMBL221512; BDBM22843; MolPort-000-704-286; STK527744; ZINC14979621; AKOS005460820; MCULE-4252873887; 28035-35-0

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 371.6
  Logarithm of the Partition Coefficient (xlogp); 8.3
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C24H37NO2
  IUPAC Name: 1-hexadecylindole-2,3-dione
  Canonical SMILES: CCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(=O)C1=O
  InChI: InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
  InChIKey: JLUGWHXZCKLPBY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3772674
  TTD ID: D0ZL6B

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.