ELAGOLIX SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 5948VUI423
Parent Compound: ELAGOLIX

Structure

InChI Key DQYGXRQUFSRDCH-UQIIZPHYSA-M
Smiles COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[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

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H29F5N3NaO5
Molecular Weight 653.58
AlogP 5.54
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 102.56
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 45.0

Pharmacology

Mechanism of Action Action Reference
Gonadotropin-releasing hormone receptor antagonist ANTAGONIST FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GnRH receptor
- 1.5 1.19-3.21 0.9-3.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5 1.19-3.21 0.9 -
Macaca mulatta
- - - 3.3 -

Target Conservation

Protein: Gonadotropin-releasing hormone receptor
Description: Gonadotropin-releasing hormone receptor
Organism : Homo sapiens
P30968 ENSG00000109163

Cross References

Resources Reference
ChEMBL CHEMBL502182
FDA SRS 5948VUI423
PubChem 24785956
SureChEMBL SCHEMBL1641994
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