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Chemistry

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Also known as: Cm-4620, 1713240-67-5, Zegocractin, Cm4620, Zegocractin [inn], Chembl4753998

Molecular Formula

C₁₉H₁₁ClF₃N₃O₃

Molecular Weight

421.8 g/mol

InChI Key

QQMKTHUGOQDEIL-UHFFFAOYSA-N

FDA UNII

564AW1RR37

Zegocractin is a calcium (Ca2+) release-activated channel (CRAC) inhibitor, with potential anti-inflammatory and protective activities. Upon administration, zegocractin targets, binds to and inhibits the calcium release-activated calcium channel protein 1 (Orai1), which forms the pore of CRAC, and is expressed on both parenchymal cells and immune cells. This prevents the transport of extracellular Ca2+ into the cell and inhibits the subsequent activation of Ca2+-mediated signaling and transcription of target genes. This may prevent Ca2+ entry-mediated cell death. It may also inhibit the proliferation of immune cells and prevents the release of various inflammatory cytokines in immune cells, such as interleukin-2 (IL-2) and tumor necrosis factor-alpha (TNF-a). This may lead to a reduction of inflammatory responses in inflammatory-mediated diseases. CRACs, specialized plasma membrane Ca2+ ion channels composed of the plasma membrane based Orai channels and the endoplasmic reticulum (ER) stromal interaction molecules (STIMs), mediate store operated Ca2+ entry (SOCE) and play a key role in calcium homeostasis. CRACs are overactivated in a variety of cell types, especially certain immune cells during inflammation, including T-lymphocytes, neutrophils and macrophages.

1 2D Structure

Zegocractin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide

2.1.2 InChI

InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)

2.1.3 InChI Key

QQMKTHUGOQDEIL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)F)C(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3Cl)OC(O4)(F)F

2.2 Other Identifiers

2.2.1 UNII

564AW1RR37

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Auxora

2. Cm 4620

3. Cm-128

4. Cm-4620

5. Cm128

6. Cm4620

7. N-(5-(6-chloro-2,2-difluorobenzo(d)(1,3)dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide

8. Zegocractin

2.3.2 Depositor-Supplied Synonyms

1. Cm-4620

2. 1713240-67-5

3. Zegocractin

4. Cm4620

5. Zegocractin [inn]

6. Chembl4753998

7. 564aw1rr37

8. N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide

9. Benzamide, N-(5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl)-2-fluoro-6-methyl-

10. N-(5-(6-chloro-2,2-difluorobenzo(d)(1,3)dioxol-5-yl)pyrazin-2-yl)-2-fluoro-6-methylbenzamide

11. Cm 4620

12. Unii-564aw1rr37

13. Schembl18038390

14. Gtpl10087

15. Cm-4620 [who-dd]

16. Cm 4620 Pound>>cm4620

17. Dtxsid901337267

18. Bcp29536

19. Ex-a1898

20. Bdbm50575336

21. S6834

22. Compound I [wo2016138472a1]

23. Sb18686

24. Ac-35758

25. Bs-15636

26. Hy-101942

27. Cs-0022201

28. C73294

29. N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrazinyl]-2-fluoro-6-methylbenzamide

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₁ClF₃N₃O₃
Molecular Weight	421.8 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	421.0441034 g/mol
Monoisotopic Mass	421.0441034 g/mol
Topological Polar Surface Area	73.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1