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2 Drugs in Development

2 Drugs in Development

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Chemistry

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Also known as: Pti-428, 1953130-87-4, Nesolicitor, Nesolicaftor [usan], T2u4za62u4, Nesolicaftor (usan)

Molecular Formula

C₁₈H₁₈N₄O₄

Molecular Weight

354.4 g/mol

InChI Key

XPEHHUISIBFLHX-QFWMXSHPSA-N

FDA UNII

T2U4ZA62U4

PTI-428 is under investigation in clinical trial NCT03258424 (Study Assessing PTI-428 Safety, Tolerability, and Pharmacokinetics in Subjects With Cystic Fibrosis on KALYDECO as Background Therapy).

1 2D Structure

Nesolicaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[5-[(1R)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide

2.1.2 InChI

InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24)/t10-,12?,13?/m1/s1

2.1.3 InChI Key

XPEHHUISIBFLHX-QFWMXSHPSA-N

2.1.4 Canonical SMILES

CC(C1=NN=C(O1)C2CC(C2)NC(=O)C3=CC(=NO3)C4=CC=CC=C4)O

2.1.5 Isomeric SMILES

C[C@H](C1=NN=C(O1)C2CC(C2)NC(=O)C3=CC(=NO3)C4=CC=CC=C4)O

2.2 Other Identifiers

2.2.1 UNII

T2U4ZA62U4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pti-428

2. 1953130-87-4

3. Nesolicitor

4. Nesolicaftor [usan]

5. T2u4za62u4

6. Nesolicaftor (usan)

7. N-[3-[5-[(1r)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]cyclobutyl]-3-phenyl-1,2-oxazole-5-carboxamide

8. 5-isoxazolecarboxamide, N-(trans-3-(5-((1r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-

9. N-(trans-3-(5-((1r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenyl-5-isoxazolecarboxamide

10. N-(trans-3-(5-((r)-1-hydroxyethyl)-1,3,4-oxadiazol-2-yl)cyclobutyl)-3-phenylisoxazole-5-carboxamide

11. Nesolicaftor [inn]

12. Unii-t2u4za62u4

13. Nesolicaftor [who-dd]

14. Chembl4297479

15. Schembl17874059

16. Schembl17874060

17. Schembl17883798

18. Schembl17883826

19. Glxc-25543

20. Pti-428(pti428)

21. Ex-a3723

22. S6911

23. Who 11277

24. Db15239

25. Hy-111680

26. Cs-0090368

27. D11682

28. D87157

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈N₄O₄
Molecular Weight	354.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	354.13280507 g/mol
Monoisotopic Mass	354.13280507 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	496
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1