relugolix   Click here for help

GtoPdb Ligand ID: 5586

Synonyms: Orgovyx® | Ryeqo® (relugolix-estradiol-norethisterone acetate) | TAK 385 | TAK-385
Approved drug
relugolix is an approved drug (FDA (2020), EMA (2021))
Compound class: Synthetic organic
Comment: Relugolix (TAK-385) is a non-peptide, orally active GnRH receptor antagonist [1]. Administration suppresses the hypothalamic-pituitary-gonadal axis. In males this causes chemical castration.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 160.33
Molecular weight 623.18
XLogP 4.28
No. Lipinski's rules broken 0
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Canonical SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC
Isomeric SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC
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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2020), EMA (2021))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9628 relugolix
Synonyms Click here for help
Orgovyx® | Ryeqo® (relugolix-estradiol-norethisterone acetate) | TAK 385 | TAK-385
Database Links Click here for help
Specialist databases
GPCRdb Ligand relugolix
Other databases
CAS Registry No. 737789-87-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1800159
DrugCentral Ligand 5432
GtoPdb PubChem SID 178102221
PubChem CID 10348973
Search Google for chemical match using the InChIKey AOMXMOCNKJTRQP-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey AOMXMOCNKJTRQP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AOMXMOCNKJTRQP-UHFFFAOYSA-N