compound 4 [PMID: 32677155]   Click here for help

GtoPdb Ligand ID: 11225

Synonyms: [18F]4
Compound class: Synthetic organic
Comment: Compound 4 is a small molecule GnRH receptor antagonist [1]. It was designed to be labelled with fluorine-18 and used as a PET tracer for brain imaging in animal experiments. This antagonist is brain-penetrating and accumulates at GnRH receptor specific sites in the brain.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 73.54
Molecular weight 645.21
XLogP 8.08
No. Lipinski's rules broken 2
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Canonical SMILES FCCOc1cccc(c1F)c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(c1=O)C[C@H](N1CCCC1=O)c1ccccc1
Isomeric SMILES FCCOc1cccc(c1F)c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(c1=O)C[C@H](N1CCCC1=O)c1ccccc1
InChI InChI=1S/C33H29F6N3O4/c1-20-29(22-10-5-13-27(30(22)36)46-17-15-34)31(44)42(19-26(21-8-3-2-4-9-21)40-16-7-14-28(40)43)32(45)41(20)18-23-24(33(37,38)39)11-6-12-25(23)35/h2-6,8-13,26H,7,14-19H2,1H3/t26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 4 [PMID: 32677155]
Other databases
GtoPdb PubChem SID 434122285
PubChem CID 154699464
Search Google for chemical match using the InChIKey YNSHZGLASDJCCG-SANMLTNESA-N
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UniChem Connectivity Search for chemical match using the InChIKey YNSHZGLASDJCCG-SANMLTNESA-N