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Adagrasib

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Chemistry

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Also known as: Mrtx849, 2326521-71-3, Mrtx-849, Adagrasib [usan], Kras g12c inhibitor mrtx849, 8eoo6hqf8y

Molecular Formula

C₃₂H₃₅ClFN₇O₂

Molecular Weight

604.1 g/mol

InChI Key

PEMUGDMSUDYLHU-ZEQRLZLVSA-N

FDA UNII

8EOO6HQF8Y

Adagrasib is an orally available, small molecule inhibitor that targets the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration adagrasib covalently binds to cytosine 12 within the switch II pocket of GDP-bound KRAS G12C, thereby inhibiting mutant KRAS-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis.

1 2D Structure

Adagrasib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2.1.2 InChI

InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1

2.1.3 InChI Key

PEMUGDMSUDYLHU-ZEQRLZLVSA-N

2.1.4 Canonical SMILES

CN1CCCC1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN(C(C6)CC#N)C(=O)C(=C)F

2.1.5 Isomeric SMILES

CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F

2.2 Other Identifiers

2.2.1 UNII

8EOO6HQF8Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-((s)-4-(7-(8-chloronaphthalen-1-yl)-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile

2. 2-piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2s)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-

3. Mrtx-849

4. Mrtx849

2.3.2 Depositor-Supplied Synonyms

1. Mrtx849

2. 2326521-71-3

3. Mrtx-849

4. Adagrasib [usan]

5. Kras G12c Inhibitor Mrtx849

6. 8eoo6hqf8y

7. 2-((s)-4-(7-(8-chloronaphthalen-1-yl)-2-(((s)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1-(2-fluoroacryloyl)piperazin-2-yl)acetonitrile

8. 2-[(2s)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2s)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5h-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

9. 2-piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2s)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-

10. 2-piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2s)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-

11. Adagrasib [inn]

12. Unii-8eoo6hqf8y

13. Adagrasib [who-dd]

14. Chembl4594350

15. Schembl20974691

16. Gtpl10888

17. Dtxsid801336759

18. Bcp31538

19. Ex-a3258

20. Mrtx-849; Mrtx 849

21. Bdbm50539763

22. Mfcd32263433

23. Nsc831453

24. S8884

25. Who 11519

26. Akos037648997

27. At23561

28. Nsc-831453

29. Compound 20 [pmid: 32250617]

30. Ac-35659

31. Bm177692

32. Bs-16211

33. Hy-130149

34. Cs-0105265

35. A936721

36. ((2s)-4-(7-(8-chloronaphthalen-1-yl)-2-(((2s)-1- Methylpyrrolidin-2-yl)methoxy)-5,6,7,8- Tetrahydropyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoroprop2-enoyl)piperazin-2-yl)acetonitrile

37. [(2s)-4-[7-(8-chloro-1-naphthyl)-2-{[(2s)-1-methyl-2-pyrrolidinyl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroacryloyl)-2-piperazinyl]acetonitrile

2.4 Create Date

2019-07-20

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₅ClFN₇O₂
Molecular Weight	604.1 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	603.2524792 g/mol
Monoisotopic Mass	603.2524792 g/mol
Topological Polar Surface Area	88.8 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

MRTX849 is an experimental KRAS inhibitor being investigated for the treatment of KRAS G12C mutant lung and colon adenocarcinomas.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

5.2 Mechanism of Action

Normally GTP binds to KRAS, activating the protein and promoting effectors to the MAP kinase pathway. GTP is hydrolyzed to GDP, and KRAS is inactivated. KRAS G12C mutations impair hydrolysis of GTP, leaving it in the active form. MRTX849 inhibits KRAS in these types of cancers. This mutation is present in 13% of non small cell lung cancer, 3% of colorectal and appendix cancer, and 1-3% of solid tumors.

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