ELAGOLIX

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Synonyms
Status
Molecule Category Free-form
ATC H01CC03
UNII 5B2546MB5Z
EPA CompTox DTXSID40232348

Structure

InChI Key HEAUOKZIVMZVQL-VWLOTQADSA-N
Smiles COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChI
InChI=1S/C32H30F5N3O5/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)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H30F5N3O5
Molecular Weight 631.6
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 PubMed

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL1208155
DrugBank DB11979
DrugCentral 5293
FDA SRS 5B2546MB5Z
Guide to Pharmacology 8362
PDB F5O
PubChem 11250647
SureChEMBL SCHEMBL1642523
ZINC ZINC000049888891
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