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Chemical structure of Elagolix

GC19135

Elagolix

Also known as 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]butanoic acid

Elagolix is a highly potent, selective, orally-active, short-duration, non-peptide antagonist of the gonadotropin-releasing hormone receptor (GnRHR) (KD = 54 pM)

ChemicalCAS834153-87-6MW631.59FormulaC32H30F5N3O5
CAS number
834153-87-6
Molecular weight
631.59
Formula
C32H30F5N3O5
Solubility
DMSO ： ≥ 100 mg/mL (158·33 mM)
InChIKey
HEAUOKZIVMZVQL-VWLOTQADSA-N
Catalogue number
GC19135
Brand
GLPBIO
Computed properties PubChem CID 11250647 · XLogP 2.6 · TPSA 99.2 Ų · H-bond donors 2
XLogP
2.6
TPSA
99.2 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
45

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

Computed descriptors from PubChem (CID 11250647), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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