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Also known as: Ft-4202, Etavopivat [inn], Etavopivat [usan], V4e0a9m44q, 2245053-57-8, 1-propanone, 1-(5-((2,3-dihydro-1,4-dioxino(2,3-b)pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)-3-hydroxy-2-phenyl-, (2s)-

Molecular Formula

C₂₂H₂₃N₃O₆S

Molecular Weight

457.5 g/mol

InChI Key

KZFFYEPYCVDOGE-LJQANCHMSA-N

FDA UNII

V4E0A9M44Q

Etavopivat is an orally available, small-molecule allosteric activator of the selective red blood cell (RBC) isoform of pyruvate kinase (PK-R), with potential to improve symptoms in sickly cell disease (SCD) patients. Upon oral administration, etavopivat allosterically binds to and activates PK-R, thereby enhancing the glycolytic pathway activity in RBCs. This improves adenosine triphosphate (ATP) levels and reduces 2,3-diphosphoglycerate (2,3-DPG) levels in RBCs. This results in increased oxygen affinity, improved RBC deformability, decreased sickle RBC hemolysis, increased hemoglobin (Hb) levels and improved RBC membrane function. Mutations in PK-R cause deficiency in PK-R which prevents adequate RBC glycolysis, leading to a buildup of the upstream glycolytic intermediate 2,3-DPG and deficiency in the PK-R product ATP.

1 2D Structure

Etavopivat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one

2.1.2 InChI

InChI=1S/C22H23N3O6S/c26-14-19(15-4-2-1-3-5-15)22(27)24-10-16-12-25(13-17(16)11-24)32(28,29)18-8-20-21(23-9-18)31-7-6-30-20/h1-5,8-9,19,26H,6-7,10-14H2/t19-/m1/s1

2.1.3 InChI Key

KZFFYEPYCVDOGE-LJQANCHMSA-N

2.1.4 Canonical SMILES

C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)C(CO)C5=CC=CC=C5

2.1.5 Isomeric SMILES

C1COC2=C(O1)C=C(C=N2)S(=O)(=O)N3CC4=C(C3)CN(C4)C(=O)[C@H](CO)C5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

V4E0A9M44Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ft-4202

2. Etavopivat [inn]

3. Etavopivat [usan]

4. V4e0a9m44q

5. 2245053-57-8

6. 1-propanone, 1-(5-((2,3-dihydro-1,4-dioxino(2,3-b)pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)-yl)-3-hydroxy-2-phenyl-, (2s)-

7. 1-propanone, 1-[5-[(2,3-dihydro-1,4-dioxino[2,3-b]pyridin-7-yl)sulfonyl]-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1h)-yl]-3-hydroxy-2-phenyl-, (2s)-

8. Unii-v4e0a9m44q

9. Chembl4650332

10. Schembl20511240

11. Gtpl11975

12. Glxc-25164

13. Ex-a6335

14. Ft4202

15. Who 11646

16. Cs-0213556

17. (2s)-1-(5-(2,3-dihydro(1,4)dioxino(2,3-b)pyridine-7- Sulfonyl)-3,4,5,6-tetrahydropyrrolo(3,4-c)pyrrol-2(1h)- Yl)-3-hydroxy-2-phenylpropan-1-one

18. (2s)-1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2-phenylpropan-1-one

19. (s)-1-(5-((2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1h)-yl)-3-hydroxy-2-phenylpropan-1-one

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃N₃O₆S
Molecular Weight	457.5 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	457.13075664 g/mol
Monoisotopic Mass	457.13075664 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	832
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