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Also known as: Ly3537982, C2vj83psn7, Ly-3537982, Refchem:1093882, 2771246-13-8, Kras g12c inhibitor 19

Molecular Formula

C₂₅H₁₉ClF₂N₄O₃S

Molecular Weight

529.0 g/mol

InChI Key

OZUPICRWMLEFCS-LBPRGKRZSA-N

FDA UNII

C2VJ83PSN7

Olomorasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, olomorasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-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

Olomorasib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

2.1.2 InChI

InChI=1S/C25H19ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h2-4,9,12H,1,5-8,11,30H2/t12-/m0/s1

2.1.3 InChI Key

OZUPICRWMLEFCS-LBPRGKRZSA-N

2.2 Other Identifiers

2.2.1 UNII

C2VJ83PSN7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ly3537982

2. C2vj83psn7

3. Ly-3537982

4. Refchem:1093882

5. 2771246-13-8

6. Kras G12c Inhibitor 19

7. 2649788-46-3

8. 2-amino-4-[(4as)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-propen-1-yl)-1h,12h-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluorobenzo[b]thiophene-3-carbonitrile

9. 4-((s)-3-acryloyl-8-chloro-10-fluoro-12-oxo-2,3,4,4a,5,6-hexahydro-1h,12h-benzo[b]pyrazino[1,2-e][1,5]oxazocin-9-yl)-2-amino-7-fluorobenzo[b]thiophene-3-carbonitrile

10. Olomorasib [inn]

11. Orb1690700

12. Schembl23496727

13. Ex-a6653

14. Nsc853962

15. Akos040757943

16. Nsc-853962

17. Da-64768

18. Hy-132980

19. Cs-0311440

20. F78016

21. 2-amino-4-[(4as)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-propen-1-yl)-1h,12h-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-benzo[b]thiophene-3-carbonitrile

22. 2-amino-4-[(4r)-8-chloro-10-fluoro-12-oxo-3-(prop-2-enoyl)-2,3,4,4a,5,6-hexahydro-1h,12h-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

23. 4-[(13as)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

24. Benzo[b]thiophene-3-carbonitrile, 2-amino-4-[(4as)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-propen-1-yl)-1h,12h-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-, (4r)-

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₁₉ClF₂N₄O₃S
Molecular Weight	529.0 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	128
Heavy Atom Count	36
Formal Charge	0
Complexity	952
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

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