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Chemical structure of Elagolix sodium

GC19136

Elagolix sodium

Also known as sodium 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

Elagolix sodium is a human GnRH receptor (GnRHR) antagonist with an IC50 and Ki of 0·25 and 3·7 nM, respectively

ChemicalCAS832720-36-2MW653.57FormulaC32H29F5N3NaO5
CAS number
832720-36-2
Molecular weight
653.57
Formula
C32H29F5N3NaO5
Solubility
DMSO ： 50 mg/mL (76·50 mM);Water ： ≥ 50 mg/mL (76·50 mM)
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
Catalogue number
GC19136
Brand
GLPBIO
Computed properties PubChem CID 24785956 · TPSA 102 Ų · H-bond donors 1 · H-bond acceptors 11
TPSA
102 Ų
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
46

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+]

Computed descriptors from PubChem (CID 24785956), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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