RELUGOLIX

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Synonyms
Status
Molecule Category Free-form
UNII P76B05O5V6
EPA CompTox DTXSID40224167

Structure

InChI Key AOMXMOCNKJTRQP-UHFFFAOYSA-N
Smiles CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChI
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27F2N7O5S
Molecular Weight 623.64
AlogP 3.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 132.61
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 44.0

Pharmacology

Mechanism of Action Action Reference
Gonadotropin-releasing hormone receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 0
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GnRH receptor
- 0.08-18 0.372-0.84 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.08-18 0.372-0.84 - 0
Macaca mulatta
- 0.33 - - -
Rattus norvegicus
- 0.32-0.32 - - -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1800159
DrugBank DB11853
FDA SRS P76B05O5V6
Guide to Pharmacology 5586
PubChem 10348973
SureChEMBL SCHEMBL778416
ZINC ZINC000043206033
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