Details of the Drug

General Information of Drug (ID: DMQ0T6L)

• Drug Name: SC-45662
• Synonyms: CHEMBL84566; SC-45662; UNII-TPG7IO601I component ADVNUIUADIXWMI-QWHCGFSZSA-N; 2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 368.5
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H32O4S
  IUPAC Name: 2-[(2R,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl]oxyacetic acid
  Canonical SMILES: C[C@H]([C@H](C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC(=O)O
  InChI: InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)/t12-,13+/m1/s1
  InChIKey: ADVNUIUADIXWMI-OLZOCXBDSA-N
• Cross-matching ID:
  PubChem CID: 5487420
  CAS Number: 135133-84-5
  TTD ID: D0U5EU

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: Asthma
• ICD Disease Classification: CA23

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 800001362)
• [2] The immunosuppressive properties of enisoprost and a 5-lipoxygenase inhibitor (SC-45662). Transplantation. 1991 Dec;52(6):1053-7.