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2D Structure
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

2D Structure

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 Weight 454.3 g/mol
Molecular Formula C20H16Cl2F3N5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass453.0734854 g/mol
Monoisotopic Mass453.0734854 g/mol
Topological Polar Surface Area66.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2