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Also known as: Hs-10296, 1899921-05-1, Aumolertinib, Ameile, Aumolertinib [usan], Hs-10297

Molecular Formula

C₃₀H₃₅N₇O₂

Molecular Weight

525.6 g/mol

InChI Key

DOEOECWDNSEFDN-UHFFFAOYSA-N

FDA UNII

T4RS462G19

Aumolertinib is an orally available inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, aumolertinib binds to and inhibits EGFR T790M, a secondarily acquired resistance mutation, inhibits the tyrosine kinase activity of EGFR T790M, prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization.

1 2D Structure

Almonertinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

2.1.2 InChI

InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)

2.1.3 InChI Key

DOEOECWDNSEFDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC

2.2 Other Identifiers

2.2.1 UNII

T4RS462G19

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aumolertinib

2. Hs-10296

3. N-(5-((4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl)amino)-2-(2-(dimethylamino)ethyl-methylamino)-4-methoxyphenyl)prop-2-enamide

2.3.2 Depositor-Supplied Synonyms

1. Hs-10296

2. 1899921-05-1

3. Aumolertinib

4. Ameile

5. Aumolertinib [usan]

6. Hs-10297

7. Egfr T790m Inhibitor Hs-10296

8. Chembl4761468

9. T4rs462g19

10. N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide

11. 2-propenamide, N-(5-((4-(1-cyclopropyl-1h-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-

12. N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

13. Aumolertinib [inn]

14. Almonertinib [who-dd]

15. Unii-t4rs462g19

16. Schembl17683063

17. Gtpl11136

18. Eq143

19. Ex-a3721

20. Zad92105

21. Hs 10296 [who-dd]

22. Bdbm50557548

23. Eq-143

24. S8817

25. Who 11295

26. At30756

27. Hs10296

28. As-84436

29. Example 26 [wo2016054987a1]

30. Hs-10206

31. Hy-112823

32. Cs-0066162

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₅N₇O₂
Molecular Weight	525.6 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	525.28522338 g/mol
Monoisotopic Mass	525.28522338 g/mol
Topological Polar Surface Area	87.6 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	823
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	1