Pexidartinib hydrochloride

Synopsis, Chemistry

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Also known as: Pexidartinib hcl, 2040295-03-0, Plx3397 hcl, Ys6wai3xn7, Pexidartinib (hydrochloride), Plx-3397 hcl

Molecular Formula

C₂₀H₁₆Cl₂F₃N₅

Molecular Weight

454.3 g/mol

InChI Key

CJLUYLRKLUYCEK-UHFFFAOYSA-N

FDA UNII

YS6WAI3XN7

Pexidartinib Hydrochloride is the hydrochloride salt form of pexidartinib, a small-molecule receptor tyrosine kinase (RTK) inhibitor of proto-oncogene receptor tyrosine kinase (KIT), colony-stimulating factor-1 receptor (CSF1R) and FMS-like tyrosine kinase 3 (FLT3), with antineoplastic activity. Upon oral administration, pexidartinib targets, binds to and inhibits phosphorylation of KIT, CSF1R and FLT3 harboring an internal tandem duplication (ITD) mutation. This results in the inhibition of tumor cell proliferation. FLT3, CSF1R and FLT3 are overexpressed or mutated in many cancer cell types and play major roles in tumor cell proliferation and metastasis.

1 2D Structure

Pexidartinib hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride

2.1.2 InChI

InChI=1S/C20H15ClF3N5.ClH/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H

2.1.3 InChI Key

CJLUYLRKLUYCEK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F.Cl

2.2 Other Identifiers

2.2.1 UNII

YS6WAI3XN7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-((5-chloro-1h-pyrrolo(2,3-b)pyridin-3-yl)methyl)-n-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine

2. Pexidartinib

3. Plx3397

4. Turalio

2.3.2 Depositor-Supplied Synonyms

1. Pexidartinib Hcl

2. 2040295-03-0

3. Plx3397 Hcl

4. Ys6wai3xn7

5. Pexidartinib (hydrochloride)

6. Plx-3397 Hcl

7. Pexidartinib Hydrochloride [usan]

8. Fp-113

9. 2040295-03-0 (hcl)

10. Pexidartinib Hydrochloride (usan)

11. (5-(5-chloro-1h-pyrrolo(2,3-b)pyridin-3-ylmethyl)-pyridin-2-yl)-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine Hydrochloride Salt

12. 5-((5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl)-n-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine Hydrochloride

13. 5-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]-n-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine Hydrochloride;5-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]-n-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine Hydrochloride

14. 5-((5-chloro-1h-pyrrolo(2,3-b)pyridin-3-yl)methyl)-n-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyridin-2-amine Hydrochloride

15. Turalio (tn)

16. Unii-ys6wai3xn7

17. Plx3397 Hydrochloride

18. Chembl3989973

19. Plx-3397 Hydrochloride

20. Schembl18207396

21. Dtxsid001026483

22. Bcp29551

23. Ex-a3546

24. Hy-16749a

25. Pexidartinib Hydrochloride [jan]

26. Ac-36915

27. Pexidartinib Hydrochloride [who-dd]

28. Cs-0092634

29. D11271

30. Pexidartinib Hydrochloride [orange Book]

31. 5-[(5-chloro-1h-pyrrolo[2,3-b]pyridin-3-yl)methyl]-n-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine;hydrochloride

32. Plx 3397 Hcl;plx-3397 Hcl;pexidartinib Hcl;pexidartinib Hydrochloride;plx-3397 Hydrochloride

2.4 Create Date

2014-03-10

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆Cl₂F₃N₅
Molecular Weight	454.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	453.0734854 g/mol
Monoisotopic Mass	453.0734854 g/mol
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	537
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	2