Details of the Drug

General Information of Drug (ID: DMJ54E9)

• Drug Name: LY-221068
• Synonyms: LY 221068; LY-221068; 132392-39-3; AC1O5RGH; SCHEMBL2746042; ly221068; 5-((3,5-Bis(1,1,-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(dimethylamino)-4-thiazolidinone; 4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-3-(dimethylamino)-

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 362.5
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H30N2O2S
  IUPAC Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(dimethylamino)-1,3-thiazolidin-4-one
  Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\\2/C(=O)N(CS2)N(C)C
  InChI: InChI=1S/C20H30N2O2S/c1-19(2,3)14-9-13(10-15(17(14)23)20(4,5)6)11-16-18(24)22(12-25-16)21(7)8/h9-11,23H,12H2,1-8H3/b16-11-
  InChIKey: DNXBQWAKVPAADQ-WJDWOHSUSA-N
• Cross-matching ID:
  PubChem CID: 6439333
  CAS Number: 132392-39-3
  TTD ID: D01QAR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Arthritis
• ICD Disease Classification: FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002348)
• [2] Anti-inflammatory effects of LY221068 and LY269415. Agents Actions. 1991 Sep;34(1-2):100-2.