ELAGOLIX SODIUM

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 5948VUI423
Parent Compound: ELAGOLIX

Structure
InChI Key DQYGXRQUFSRDCH-UQIIZPHYSA-M
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Gonadotropin-releasing hormone receptor antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 56000 - - -
Enzyme Hydrolase
- - - - 1.067
Enzyme
- 56000 - - 1.067
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CX3C chemokine receptor
9206.41 - - - -
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 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neuropeptide receptor
3575.08 - - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - 2383.41 11.93
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Free fatty acid receptor
3615.37 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR)
3615.37 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
5480.62 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 0.96
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - -
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Glucagon-like receptor Glucagon-like peptide receptor
3635.69 - - - -
Membrane receptor
3575.08 1.5 1.19-3.21 0.9 0.96
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
16.88
Psychiatric disorders
13.31
Reproductive system and breast disorders
12.5
Gastrointestinal disorders
10.23
Nervous system disorders
10.15
Vascular disorders
7.71
Musculoskeletal and connective tissue disorders
5.6
Skin and subcutaneous tissue disorders
4.79
Injury, poisoning and procedural complications
3.17
Investigations
2.52

Cross References

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