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Also known as: Azd3759, 1626387-80-1, Zorifertinib, Azd-3759, Azd 3759, Chembl3623290

Molecular Formula

C₂₂H₂₃ClFN₅O₃

Molecular Weight

459.9 g/mol

InChI Key

MXDSJQHFFDGFDK-CYBMUJFWSA-N

FDA UNII

67SX9H68W2

Zorifertinib is an orally available inhibitor of the epidermal growth factor receptor (EGFR), with potential antineoplastic activity. Upon oral administration, zorifertinib binds to and inhibits the activity of EGFR as well as certain mutant forms of EGFR. This prevents EGFR-mediated signaling, and may lead to both induction of cell death and inhibition of tumor growth in EGFR-overexpressing cells. EGFR, a receptor tyrosine kinase mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization.

1 2D Structure

Zorifertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1

2.1.3 InChI Key

MXDSJQHFFDGFDK-CYBMUJFWSA-N

2.1.4 Canonical SMILES

CC1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C

2.1.5 Isomeric SMILES

C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C

2.2 Other Identifiers

2.2.1 UNII

67SX9H68W2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl 2,4-dimethylpiperazine-1-carboxylate

2. Azd3759

2.3.2 Depositor-Supplied Synonyms

1. Azd3759

2. 1626387-80-1

3. Zorifertinib

4. Azd-3759

5. Azd 3759

6. Chembl3623290

7. 67sx9h68w2

8. 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl (2r)-2,4-dimethylpiperazine-1-carboxylate

9. (2r)-2,4-dimethyl-1-piperazinecarboxylic Acid, 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl Ester

10. [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2r)-2,4-dimethylpiperazine-1-carboxylate

11. 4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl (2r)-2,4-dimethylpiperazine-1-carboxylate

12. Zorifertinib [inn]

13. Unii-67sx9h68w2

14. Zorifertinib [who-dd]

15. Schembl16010006

16. Gtpl10456

17. Ex-a720

18. Amy10302

19. Bdbm50123453

20. Mfcd29058564

21. Nsc788121

22. Nsc800978

23. S7971

24. Akos027327321

25. Zinc221149242

26. Ccg-269329

27. Cs-5029

28. Db14795

29. Nsc-788121

30. Nsc-800978

31. Compound 1m [pmid: 26313252]

32. Ncgc00483922-01

33. Ncgc00483922-02

34. Ac-29957

35. As-74755

36. Hy-18750

37. A882818

38. (2r)-2,4-dimethyl-1-piperazinecarboxylic Acid 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl Ester

39. (2r)-2,4-dimethylpiperazine-1-carboxylic Acid (4-(2-fluoro-3-chloroanilino)-7-methoxyquinazoline-6-yl) Ester

40. (r)-4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl 2,4-dimethylpiperazine-1-carboxylate

41. 1-piperazinecarboxylic Acid, 2,4-dimethyl-, 4-((3-chloro-2-fluorophenyl)amino)-7-methoxy-6-quinazolinyl Ester, (2r)-

2.4 Create Date

2014-09-29

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃ClFN₅O₃
Molecular Weight	459.9 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	459.1473455 g/mol
Monoisotopic Mass	459.1473455 g/mol
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	649
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