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Chemistry

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Also known as: 125961-82-2, Kca 757, Kca-757, Mn-001, Kca757, Mn-001 (tipelukast)

Molecular Formula

C₂₉H₃₈O₇S

Molecular Weight

530.7 g/mol

InChI Key

KPWYNAGOBXLMSE-UHFFFAOYSA-N

FDA UNII

08379P260O

Tipelukast is under investigation for the treatment of IPF and Idiopathic pulmonary fibrosis.

1 2D Structure

Tipelukast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid

2.1.2 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)

2.1.3 InChI Key

KPWYNAGOBXLMSE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=C(C=CC(=C1OCCCC(=O)O)C(=O)C)OCCCSC2=C(C(=C(C=C2)C(=O)C)O)CCC

2.2 Other Identifiers

2.2.1 UNII

08379P260O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric Acid

2. Kca 757

3. Kca-757

4. Kca757

5. Mn 001

6. Mn-001

7. Mn001 Cpd

2.3.2 Depositor-Supplied Synonyms

1. 125961-82-2

2. Kca 757

3. Kca-757

4. Mn-001

5. Kca757

6. Mn-001 (tipelukast)

7. Kca 757;mn 001

8. Tipelukast (usan)

9. Tipelukast [usan]

10. 08379p260o

11. 4-(6-acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)butanoic Acid

12. Butanoic Acid, 4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]-

13. Tipelukast [usan:inn]

14. Mn 001 (pharmaceutical)

15. Unii-08379p260o

16. 4-(6-acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric Acid

17. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy]-2-propylphenoxy]butyric Acid

18. Butanoic Acid, 4-(6-acetyl-3-(3-((4-acetyl-3-hydroxy-2-propylphenyl)thio)propoxy)-2-propylphenoxy)-

19. Mn 001

20. Tipelukast [inn]

21. Tipelukast [mart.]

22. Tipelukast [who-dd]

23. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic Acid

24. Butanoic Acid,4-[6-acetyl-3-[3-[(4-acetyl-3-hydroxy-2-propylphenyl)thio]propoxy]-2-propylphenoxy]-

25. Schembl154898

26. Chembl2104988

27. Dtxsid00925325

28. Chebi:177735

29. Bcp17000

30. Zinc3796820

31. Akos015914770

32. Cs-6822

33. Db12435

34. Sb17439

35. Hy-14938

36. D06659

37. 961t822

38. L001366

39. Q27236352

40. Kca-757; Mn-001; Kca757; Mn001; Kca 757; Mn 001

41. 4-(6-acetyl-3-{3-[(4-acetyl-3-hydroxy-2-propylphenyl)sulfanyl]propoxy}-2-propylphenoxy)butanoic Acid

42. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propyl-phenylthio)propoxy]-2-propylphenoxy]butyric Acid

43. 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulanylpropoxy]-2-propylphenoxy]butanoic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₈O₇S
Molecular Weight	530.7 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Exact Mass	530.23382472 g/mol
Monoisotopic Mass	530.23382472 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	714
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1