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Also known as: 1093130-72-3, Inxn-1001, Rg-115932, Asu841tv0x, N'-(3,5-dimethylbenzoyl)-n'-[(3r)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide, Benzoic acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-((1r)-1-(1,1-dimethylethyl)butyl)hydrazide

Molecular Formula

C₂₇H₃₈N₂O₃

Molecular Weight

438.6 g/mol

InChI Key

LZWZPGLVHLSWQX-XMMPIXPASA-N

FDA UNII

ASU841TV0X

Veledimex is an orally bioavailable, small molecule diacylhydrazine-based activator ligand, that can be used to activate certain genes using the ecdysone receptor (EcR)-based inducible gene regulation system, the RheoSwitch Therapeutic System (RTS). Upon administration of veledimex, this agent specifically binds to the EcR located on the separately administered RTS, which includes two fusions proteins: Gal4-EcR, which contains a modified ecdysone receptor (EcR) fused with the DNA binding domain of the yeast Gal4 transcription factor, and VP16-RXR, which contains a chimeric retinoid X receptor (RXR) fused with the transcription activation domain of the viral protein VP16 of herpes simplex virus type 1 (HSV1). The fusion proteins form inactive, unstable and unproductive heterodimers in the absence of veledimex. In the presence of veledimex, the protein heterodimer changes to a stable conformation, forming an active transcription factor complex, which can bind to the inducible promoter, thereby allowing the induction of controlled transcription of the target gene.

1 2D Structure

Veledimex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

2.1.2 InChI

InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1

2.1.3 InChI Key

LZWZPGLVHLSWQX-XMMPIXPASA-N

2.1.4 Canonical SMILES

CCCC(C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC

2.1.5 Isomeric SMILES

CCC[C@H](C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC

2.2 Other Identifiers

2.2.1 UNII

ASU841TV0X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1093130-72-3

2. Inxn-1001

3. Rg-115932

4. Asu841tv0x

5. N'-(3,5-dimethylbenzoyl)-n'-[(3r)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

6. Benzoic Acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-((1r)-1-(1,1-dimethylethyl)butyl)hydrazide

7. Veledimex [usan:inn]

8. Unii-asu841tv0x

9. Veledimex [inn]

10. Veledimex (usan/inn)

11. Veledimex [usan]

12. Veledimex [who-dd]

13. Schembl2582702

14. Chembl3039523

15. Dtxsid00148875

16. Db12170

17. As-84226

18. Hy-16785

19. D10678

20. Q27274109

21. (r)-3,5-dimethyl-benzoic Acid N-(1-tert-butyl-butyl)-n'-(2-ethyl-3-methoxy-benzoyl)-hydrazide

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₈N₂O₃
Molecular Weight	438.6 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	438.28824308 g/mol
Monoisotopic Mass	438.28824308 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	605
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