merigolix   Click here for help

GtoPdb Ligand ID: 12394

Synonyms: example 2-13 [US9481684B2] | Formula 1 [US20220002312A1] | NCE403 | SKI2670 | TU-2670 | TU2670
Compound class: Synthetic organic
Comment: This is the chemical structure for the gonadotrophin releasing hormone (GnRH) receptor antagonist merigolix [2-3]. GnGHR antagonists are used to treat a range of sex hormone-related diseases. Evidence gathered online suggests that merigolix is likely to be TiumBio's clinical lead TU2670. an oral, small molecule GnGHR antagonist that's being developed as a treatment for endometriosis.
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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 14
Topological polar surface area 118.94
Molecular weight 752.24
XLogP 5.99
No. Lipinski's rules broken 2
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Canonical SMILES OC(=O)CCCN[C@H](c1ccccc1)Cn1c(=O)n(Cc2c(F)cccc2C(F)(F)F)c2c(c1=O)C1(CCN(CC1)Cc1ccc(o1)C(F)(F)F)OC2
Isomeric SMILES C1CN(CCC21c1c(CO2)n(c(=O)n(c1=O)C[C@@H](c1ccccc1)NCCCC(=O)O)Cc1c(cccc1F)C(F)(F)F)Cc1ccc(o1)C(F)(F)F
InChI InChI=1S/C36H35F7N4O6/c37-26-9-4-8-25(35(38,39)40)24(26)19-46-28-21-52-34(13-16-45(17-14-34)18-23-11-12-29(53-23)36(41,42)43)31(28)32(50)47(33(46)51)20-27(22-6-2-1-3-7-22)44-15-5-10-30(48)49/h1-4,6-9,11-12,27,44H,5,10,13-21H2,(H,48,49)/t27-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(1R)-2-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[7H-furo[3,4-d]pyrimidine-5,4'-piperidine]-3-yl]-1-phenylethyl]amino]butanoic acid
International Nonproprietary Names Click here for help
INN number INN
12501 merigolix
Synonyms Click here for help
example 2-13 [US9481684B2] | Formula 1 [US20220002312A1] | NCE403 | SKI2670 | TU-2670 | TU2670
Database Links Click here for help
Specialist databases
GPCRdb Ligand merigolix
Other databases
CAS Registry No. 1454272-94-6 (source: WHO INN record)
GtoPdb PubChem SID 479821185
PubChem CID 71727383
Search Google for chemical match using the InChIKey LJPSGSMPGVITHK-MHZLTWQESA-N
Search Google for chemicals with the same backbone LJPSGSMPGVITHK
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UniChem Compound Search for chemical match using the InChIKey LJPSGSMPGVITHK-MHZLTWQESA-N
UniChem Connectivity Search for chemical match using the InChIKey LJPSGSMPGVITHK-MHZLTWQESA-N