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Also known as: 1423715-37-0, Sp-2577, Sp2577, Tyh386v3wj, N-[(e)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide, Benzoic acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2e)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide

Molecular Formula

C₂₀H₂₃ClN₄O₄S

Molecular Weight

450.9 g/mol

InChI Key

MVSQDUZRRVBYLA-HYARGMPZSA-N

FDA UNII

TYH386V3WJ

Seclidemstat is an orally available, reversible, noncompetitive inhibitor of lysine-specific demethylase 1 (LSD1, or KDM1A), with potential antineoplastic activity. Upon oral administration, seclidemstat reversibly inhibits LSD1, a demethylase that suppresses the expression of target genes by converting the di- and mono-methylated forms of lysine at position 4 of histone 3 (H3K4) to mono- and unmethylated H3K4, respectively. LSD1 inhibition enhances H3K4 methylation and increases the expression of tumor suppressor genes. This may lead to an inhibition of cell growth in LSD1-overexpressing tumor cells. In addition, LSD1 demethylates mono- or di-methylated H3K9 which increases gene expression of tumor promoting genes; inhibition of LSD1 promotes H3K9 methylation and decreases transcription of these genes.

1 2D Structure

Seclidemstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

2.1.2 InChI

InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+

2.1.3 InChI Key

MVSQDUZRRVBYLA-HYARGMPZSA-N

2.1.4 Canonical SMILES

CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)C3=C(C=CC(=C3)Cl)O

2.1.5 Isomeric SMILES

C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O

2.2 Other Identifiers

2.2.1 UNII

TYH386V3WJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1423715-37-0

2. Sp-2577

3. Sp2577

4. Tyh386v3wj

5. N-[(e)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

6. Benzoic Acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2e)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide

7. Seclidemstat [inn]

8. Unii-tyh386v3wj

9. Seclidemstat [who-dd]

10. Chembl4297641

11. Schembl14697017

12. Schembl14697019

13. (e)-n'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

14. Ex-a3574

15. Ygc71537

16. Nsc833973

17. S6722

18. Akos037648727

19. Nsc-833973

20. Bs-15371

21. Hy-103713

22. Cs-0039281

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃ClN₄O₄S
Molecular Weight	450.9 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	450.1128541 g/mol
Monoisotopic Mass	450.1128541 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	734
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