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Chemistry

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Also known as: Tas6417, 1661854-97-2, Zipalertinib, Tas-6417, Zipalertinib [inn], Cln-081

Molecular Formula

C₂₃H₂₀N₆O

Molecular Weight

396.4 g/mol

InChI Key

MKCYPWYURWOKST-INIZCTEOSA-N

FDA UNII

T4YMU8TW9H

Zipalertinib is an orally available selective inhibitor of a broad spectrum of epidermal growth factor receptor (EGFR) mutations, including EGFR exon 20 insertion mutations (EGFR Ex20ins; Ex20ins mutations), with potential antineoplastic activity. CLN-081 is also active against other EGFR mutations including exon 19 deletions (exon19del), L858R, and T790M, as well as the less common G719X, L861Q and S768I mutations. Upon administration, zipalertinib specifically and covalently binds to and inhibits a variety of EGFR mutations, with particularly high selectivity against EGFR Ex20ins, which prevents EGFR mutant-mediated signaling and leads to cell death in EGFR mutant-expressing tumor cells. Compared to some other EGFR inhibitors, CLN-081 may have therapeutic benefits in tumors with EGFR Ex20ins, as most EGFR mutant-selective inhibitors are not active against EGFR Ex20ins. This agent shows minimal activity against wild-type EGFR (wt EGFR), and does not cause dose-limiting toxicities that occur during the use of non-selective EGFR inhibitors, which also inhibit wt EGFR. 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

CLN-081

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(8S)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

2.1.2 InChI

InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1

2.1.3 InChI Key

MKCYPWYURWOKST-INIZCTEOSA-N

2.1.4 Canonical SMILES

CC1=CC(CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C

2.1.5 Isomeric SMILES

CC1=C[C@@H](CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C

2.2 Other Identifiers

2.2.1 UNII

T4YMU8TW9H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cln-081

2. Tas6417

2.3.2 Depositor-Supplied Synonyms

1. Tas6417

2. 1661854-97-2

3. Zipalertinib

4. Tas-6417

5. Zipalertinib [inn]

6. Cln-081

7. T4ymu8tw9h

8. Cln081

9. 2-propenamide, N-((8s)-4-amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido(5,4-b)indolizin-8-yl)-

10. N-[(8s)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

11. Unii-t4ymu8tw9h

12. Chembl4650281

13. Cln-081 [who-dd]

14. Schembl16525948

15. Gtpl11889

16. Ex-a3391

17. Mfcd31715430

18. Nsc812926

19. S8814

20. Nsc-812926

21. Ac-36462

22. As-79368

23. Hy-112299

24. Cs-0044757

25. D93895

26. A937514

27. N-[(8s)-4-amino-8,9-dihydro-6-methyl-5-(3-quinolinyl)pyrimido[5,4-b]indolizin-8-yl]-2-propenamide

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₀N₆O
Molecular Weight	396.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	396.16985928 g/mol
Monoisotopic Mass	396.16985928 g/mol
Topological Polar Surface Area	98.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	710
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