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Elagolix sodium

CAT: 0804-HY-14369-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14369-01Size:5 mg
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Description
Elagolix sodium is a highly effective, selective, oral-active, short-term, non-peptide gonadotropin-releasing hormone receptor (GnRH receptor) antagonist (KD = 54 pM) and NFAT inhibitor, which can be used to study pain related to endometriosis. [1][2][3][4][5].
CAS Number
832720-36-2
Product Name Alternative
NBI-56418 sodium
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
GnRH Receptor; Nuclear Factor of activated T Cells (NFAT)
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Cancer-Kinase/protease
Field of Research
Cancer; Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/Elagolix_sodium.html
Concentration
10mM
Purity
99.94
Solubility
DMSO : 50 mg/mL (ultrasonic) |H2O : ≥ 50 mg/mL
Smiles
O=C(CCCN[C@@H](CN(C1=O)C(N(C(C)=C1C2=CC=CC(OC)=C2F)CC3=C(C=CC=C3F)C(F)(F)F)=O)C4=CC=CC=C4)O[Na]
Molecular Formula
C32H29F5N3NaO5
Molecular Weight
653.57
Precautions
H315, H319, H335
References & Citations
[1]Kim SM, et al. Discovery of an Orally Bioavailable Gonadotropin-Releasing Hormone Receptor Antagonist. J Med Chem. 2016 Oct 13;59 (19) :9150-9172. Epub 2016 Sep 27.|[2]Chen C, et al. Discovery of sodium R- (+) -4-{2-[5- (2-fluoro-3-methoxyphenyl) -3- (2-fluoro-6-[trifluoromethyl]benzyl) -4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor. J Med Chem. 2008 Dec 11;51 (23) :7478-85.|[3]Qiong Wang, et al. Analytical methodology and pharmacokinetic study of elagolix in plasma of rats using a newly developed UPLC-MS/MS assay. Arabian Journal of Chemistry. Volume 14, Issue 7, July 2021, 103235|[4]Mohammad Ezzati, et al. Elagolix, a novel, orally bioavailable GnRH antagonist under investigation for the treatment of endometriosis-related pain. Womens Health (Lond) . 2015 Jan;11 (1) :19-28.|[5]Carr B, et al. Elagolix, an oral GnRH antagonist, versus subcutaneous depot medroxyprogesterone acetate for the treatment of endometriosis: effects on bone mineral density. Reprod Sci. 2014 Nov;21 (11) :1341-1351.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Elagolix Sodium

See also: Elagolix (has active moiety) ... View More ...

CAS Number832720-36-2
PubChem CID24785956
IUPAC Namesodium 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
Molecular FormulaC32H29F5N3NaO5
Molecular Weight653.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]
InChI
InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
Chemical Structure
2D Structure
2D structure of Elagolix Sodium
CAS: 832720-36-2
CID: 24785956
Formula: C32H29F5N3NaO5
MW: 653.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass653.19250613
Monoisotopic Mass653.19250613
Topological Polar Surface Area102 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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