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Also known as: 2821793-99-9, 3nq4me292x, Refchem:1098491, Kras g12d inhibitor 17, Setidegrasib [inn], Orb1982739

Molecular Formula

C₆₀H₆₅FN₁₂O₇S

Molecular Weight

1117.3 g/mol

InChI Key

XXWMEQMGQNHRAF-WFJRNIGCSA-N

FDA UNII

3NQ4ME292X

Setidegrasib is a small molecule drug. The usage of the INN stem '-rasib' in the name indicates that Setidegrasib is a Ras protein inhibitor. Setidegrasib has a monoisotopic molecular weight of 1116.48 Da.

1 2D Structure

Setidegrasib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1

2.1.3 InChI Key

XXWMEQMGQNHRAF-WFJRNIGCSA-N

2.2 Other Identifiers

2.2.1 UNII

3NQ4ME292X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2821793-99-9

2. 3nq4me292x

3. Refchem:1098491

4. Kras G12d Inhibitor 17

5. Setidegrasib [inn]

6. Orb1982739

7. Schembl26963151

8. Schembl29860092

9. Yqf2672

10. A1l66

11. Ex-a11454

12. Da-54678

13. Hy-148273

14. Cs-0618100

15. En300-44826014

16. (2s,4r)-1-((2s)-2-(4-(4-(((4-((1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-cyclopropyl-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-((tetrahydro-2h-pyran-4-yl)oxy)quinazolin-8-yl)oxy)methyl)phenyl)-1h-1,2,3-triazol-1-yl)-3-methylbutanoyl)-4-hydroxy-n-((r)-2-hydroxy-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

17. (2s,4r)-1-[(2s)-2-(4-{4-[({6-cyclopropyl-4-[(1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl}oxy)methyl]phenyl}-1h-1,2,3-triazol-1-yl)-3-methylbutanoyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

18. (2s,4r)-1-[(2s)-2-[4-[4-[[6-cyclopropyl-4-[(1s,4s)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

19. 2-pyrrolidinecarboxamide, 1-[(2s)-2-[4-[4-[[[6-cyclopropyl-4-(1s,4s)-2,5-diazabicyclo[2.2.1]hept-2-yl-7-(6-fluoro-5-methyl-1h-indazol-4-yl)-2-[(tetrahydro-2h-pyran-4-yl)oxy]-8-quinazolinyl]oxy]methyl]phenyl]-1h-1,2,3-triazol-1-yl]-3-methyl-1-oxobutyl]-4-hydroxy-n-[(1r)-2-hydroxy-1-[4-(4-methyl-5-thiazolyl)phenyl]ethyl]-, (2s,4r)-

2.4 Create Date

2022-08-27

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₆₅FN₁₂O₇S
Molecular Weight	1117.3 g/mol
XLogP3	7.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	17
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	259
Heavy Atom Count	81
Formal Charge	0
Complexity	2130
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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