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Also known as: Safusidenib [inn], Rck8kk7sb9, (2e)-3-(1-{[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1h-indol-4-yl)prop-2-enoic acid, (e)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1h-indol-4-yl)acrylic acid, 1898206-17-1, 2-propenoic acid, 3-(1-((5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl)carbonyl)-3-methyl-1h-indol-4-yl)-, (2e)-

Molecular Formula

C₂₅H₁₈Cl₃FN₂O₄

Molecular Weight

535.8 g/mol

InChI Key

BOOMBLZEOHXPPX-BQYQJAHWSA-N

FDA UNII

RCK8KK7SB9

Safusidenib is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1; IDH-1; IDH1 [NADP+] soluble) mutant forms, including substitution mutations at the arginine in position 132, IDH1(R132) (IDH1-R132), with potential antineoplastic activity. Upon oral administration, safusidenib specifically binds to and inhibits certain mutant forms of IDH1, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH1 mutations. IDH1(R132) mutations are highly expressed in certain malignancies, including gliomas; they initiate and drive cancer growth by both blocking cell differentiation and catalyzing the formation of 2HG. Safusidenib minimally targets and affects wild-type IDH1, which is expressed in normal, healthy cells.

1 2D Structure

Safusidenib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

2.1.2 InChI

InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+

2.1.3 InChI Key

BOOMBLZEOHXPPX-BQYQJAHWSA-N

2.1.4 Canonical SMILES

CC1=CN(C2=CC=CC(=C12)C=CC(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F

2.1.5 Isomeric SMILES

CC1=CN(C2=CC=CC(=C12)/C=C/C(=O)O)C(=O)C3=C(ON=C3C4=C(C=C(C=C4Cl)Cl)Cl)C(C)(C)F

2.2 Other Identifiers

2.2.1 UNII

RCK8KK7SB9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Safusidenib [inn]

2. Rck8kk7sb9

3. (2e)-3-(1-{[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1h-indol-4-yl)prop-2-enoic Acid

4. (e)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1h-indol-4-yl)acrylic Acid

5. 1898206-17-1

6. 2-propenoic Acid, 3-(1-((5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl)carbonyl)-3-methyl-1h-indol-4-yl)-, (2e)-

7. 2-propenoic Acid, 3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1h-indol-4-yl]-, (2e)-

8. Ab-291 Free Acid

9. Ds-1001 Free Acid

10. Unii-rck8kk7sb9

11. Chembl4651002

12. Schembl19216573

13. Gtpl11884

14. Bdbm278559

15. Bdbm278589

16. Ds-1001a

17. Us10040791, Example 21

18. Us10040791, Example 51

19. Hy-145594

20. Cs-0376579

21. (2e)-3-(1-{[5-(1,1- Difluoroethyl)-3-(2,4,6- Trichlorophenyl)-1,2-oxazol-4- Yl]carbonyl}-3-methyl-1h- Indol-4-yl)prop-2-enoic Acid

22. (2e)-3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1h-indol-4-yl]-2-propenoic Acid

23. (e)-3-(1-(5-(1-fluoro-1-methyl-ethyl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-indol-4-yl)prop-2-enoic Acid

24. (e)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic Acid

25. 7su

2.4 Create Date

2017-10-07

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₁₈Cl₃FN₂O₄
Molecular Weight	535.8 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	85.3
Heavy Atom Count	35
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1