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Synopsis

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Chemistry

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Also known as: Cg-200745, 936221-33-9, Cg200745, Cg-2, Hdcg-0745, 4i8mlm7l2h

Molecular Formula

C₂₄H₃₃N₃O₄

Molecular Weight

427.5 g/mol

InChI Key

AUGCSOFQTDKPSO-RGVLZGJSSA-N

FDA UNII

4I8MLM7L2H

Ivaltinostat is a histone deacetylase (HDAC) inhibitor with potential antineoplastic activity. Ivaltinosta tinhibits the catalytic activity of HDAC, resulting in an accumulation of highly acetylated chromatin histones, followed by the induction of chromatin remodeling and an altered pattern of gene expression. In particular, this agent enhances the histone acetylation of the tumor suppressor gene p53. This results in an accumulation of p53, p53-dependent transactivation and apoptosis in tumor cells. HDAC, an enzyme upregulated in many tumor types, deacetylates chromatin histone proteins.

1 2D Structure

CG200745

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

2.1.2 InChI

InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+

2.1.3 InChI Key

AUGCSOFQTDKPSO-RGVLZGJSSA-N

2.1.4 Canonical SMILES

CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COC1=CC=CC2=CC=CC=C21

2.1.5 Isomeric SMILES

CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)/COC1=CC=CC2=CC=CC=C21

2.2 Other Identifiers

2.2.1 UNII

4I8MLM7L2H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cg200745

2. N1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((naphthalene-1-loxy)methyl)oct-2-enediamide

2.3.2 Depositor-Supplied Synonyms

1. Cg-200745

2. 936221-33-9

3. Cg200745

4. Cg-2

5. Hdcg-0745

6. 4i8mlm7l2h

7. Cg 2 (hdac Inhibitor)

8. J3.106.463e

9. (e)-n-(3-(dimethylamino)propyl)-n'-hydroxy-2-((1-naphthyloxy)methyl)-2-octenediamide

10. (e)-n1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((naphthalen-1-yloxy)methyl)oct-2-enediamide

11. 2-octenediamide, N1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((1-naphthalenyloxy)methyl)-, (2e)-

12. 3-[(1r,3s,5s)-3-({7-[(5-methyl-1h-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl}amino)8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

13. (e)-n-[3-(dimethylamino)propyl]-n'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

14. Ivaltinostat [inn]

15. Unii-4i8mlm7l2h

16. Chembl4297366

17. Schembl16166645

18. Schembl16166647

19. Gtpl10055

20. Dtxsid801028069

21. Db12259

22. Hy-16138

23. Cs-0006157

24. Q27259620

25. (e)-n-(3-dimethylaminopropyl)-n'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

2.4 Create Date

2007-06-19

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₃N₃O₄
Molecular Weight	427.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	427.24710654 g/mol
Monoisotopic Mass	427.24710654 g/mol
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	579
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