Details of the Drug

General Information of Drug (ID: DMS9BDQ)

• Drug Name: Tipelukast
• Synonyms: Asthma therapy, MediciNova; KCA-757; MN-001

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
Idiopathic pulmonary fibrosis	CB03.4	Phase 2	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 530.7
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C29H38O7S
  IUPAC Name: 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
  Canonical SMILES: CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC
  InChI: InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
  InChIKey: KPWYNAGOBXLMSE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9893228
  CAS Number: 125961-82-2
  DrugBank ID: DB12435
  TTD ID: D0Q7UG
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

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	Modulator	[3]
Phosphodiesterase 3 (PDE3)	TTZCG4L	NOUNIPROTAC	Modulator	[3]

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] ClinicalTrials.gov (NCT02503657) Safety and Tolerability Study in Subjects With Idiopathic Pulmonary Fibrosis (IPF).
• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [3] Company report (MediciNova)