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Also known as: Garsorasib [inn], 2559761-14-5, P491ne9g6z, Unii-p491ne9g6z, 4-((2s,5r)-4-acryloyl-2,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoropyrido(2,3-d)pyrimidin-2(1h)-one, D-1553

Molecular Formula

C₃₂H₃₂F₂N₈O₂

Molecular Weight

598.6 g/mol

InChI Key

DKFRWZJCNPETGI-SJORKVTESA-N

FDA UNII

P491NE9G6Z

Garsorasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, garsorasib 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

Garsorasib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

2.1.2 InChI

InChI=1S/C32H32F2N8O2/c1-4-24(43)40-13-17(3)41(14-16(40)2)30-20-12-22(34)28(25-21(33)6-5-7-23(25)35)38-31(20)42(32(44)39-30)29-26(18-8-9-18)36-15-37-27(29)19-10-11-19/h4-7,12,15-19H,1,8-11,13-14,35H2,2-3H3/t16-,17+/m1/s1

2.1.3 InChI Key

DKFRWZJCNPETGI-SJORKVTESA-N

2.1.4 Canonical SMILES

CC1CN(C(CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)N)C5=C(N=CN=C5C6CC6)C7CC7

2.1.5 Isomeric SMILES

C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)N)C5=C(N=CN=C5C6CC6)C7CC7

2.2 Other Identifiers

2.2.1 UNII

P491NE9G6Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Garsorasib [inn]

2. 2559761-14-5

3. P491ne9g6z

4. Unii-p491ne9g6z

5. 4-((2s,5r)-4-acryloyl-2,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoropyrido(2,3-d)pyrimidin-2(1h)-one

6. D-1553

7. Pyrido(2,3-d)pyrimidin-2(1h)-one, 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropyl-5-pyrimidinyl)-4-((2s,5r)-2,5-dimethyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl)-6-fluoro-

8. Garsorasib [who-dd]

9. Chembl5095066

10. Schembl22704797

11. Glxc-26938

12. Ex-a5695

13. Akos040757847

14. Ms-30601

15. Hy-145571

16. Cs-0376098

17. D 1553

18. 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2s,5r)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

2.4 Create Date

2021-01-23

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₂F₂N₈O₂
Molecular Weight	598.6 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	121
Heavy Atom Count	44
Formal Charge	0
Complexity	1150
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