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Chemistry

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Also known as: 1609452-30-3, Sel120, Sel-120, Se-120-34a, Sdm3m518pj, Sel120-34a (monohydrochloride)

Molecular Formula

C₁₅H₁₉Br₂ClN₄

Molecular Weight

450.6 g/mol

InChI Key

GQXLWUCQESKBSC-UHFFFAOYSA-N

FDA UNII

SDM3M518PJ

CDK8/19 Inhibitor SEL 120 is an orally bioavailable inhibitor of cyclin-dependent kinases 8 and 19 (CDK8/19), with potential antineoplastic and chemoprotective activities. Upon oral administration, CDK8/19 inhibitor SEL 120 targets, binds to and inhibits the activity of CDK8/19, which prevents activation of CDK8/19-mediated oncogenic signaling pathways, blocks selective transcription of various tumor-promoting genes, and inhibits proliferation of CDK8/19-overexpressing tumor cells. CDK8/19, serine/threonine kinases involved in the regulation of the cell cycle, are overexpressed in certain cancer cell types and play key roles in tumor cell proliferation.

1 2D Structure

RVU120

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,7-dibromo-5-methyl-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride

2.1.2 InChI

InChI=1S/C15H18Br2N4.ClH/c1-9-11(16)12(17)10-3-2-6-21-14(10)13(9)19-15(21)20-7-4-18-5-8-20;/h18H,2-8H2,1H3;1H

2.1.3 InChI Key

GQXLWUCQESKBSC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C3=C(CCCN3C(=N2)N4CCNCC4)C(=C1Br)Br.Cl

2.2 Other Identifiers

2.2.1 UNII

SDM3M518PJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1609452-30-3

2. Sel120

3. Sel-120

4. Se-120-34a

5. Sdm3m518pj

6. Sel120-34a (monohydrochloride)

7. 1609452-30-3 (hcl)

8. 7,8-dibromo-9-methyl-2-piperazin-1-yl-5,6-dihydro-4h-imidazo[4,5,1-ij]quinoline Hydrochloride

9. 4h-imidazo(4,5,1-ij)quinoline, 7,8-dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-, Hydrochloride (1:1)

10. 7,8-dibromo-5,6-dihydro-9-methyl-2-(1-piperazinyl)-4himidazo(4,5,1-ij)quinoline Hydrochloride

11. Unii-sdm3m518pj

12. Chembl4578881

13. Schembl17106021

14. S8840

15. Akos037648926

16. Ex-a2929-1

17. Hy-111388a

18. 7,8-dibromo-9-methyl-2-(piperazin-1-yl)-5,6-dihydro-4h-imidazo[4,5,1-ij]quinoline Hydrochloride

19. Bs-16042

20. Imidazo[4,5,1-ij]quinoline Hydrochloride

21. Cs-0041061

22. A17086

23. D80736

24. Sel120(sel120-34,sel120-34a)

25. 7,8-dibromo-9-methyl-2-piperazin-1-yl-5,6-dihydro-4h-

26. Sel120-34a Monohydrochloride (1609522-33-9 Free Base)

27. 6,7-dibromo-5-methyl-2-piperazin-1-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride

2.4 Create Date

2014-05-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉Br₂ClN₄
Molecular Weight	450.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	449.96445 g/mol
Monoisotopic Mass	447.96650 g/mol
Topological Polar Surface Area	33.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	390
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	2