sufugolix   Click here for help

GtoPdb Ligand ID: 1185

Synonyms: TAK-013
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 125.32
Molecular weight 667.21
XLogP 7.22
No. Lipinski's rules broken 1
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Canonical SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1
Isomeric SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1
InChI InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
Classification Click here for help
Compound class Synthetic organic
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International Nonproprietary Names Click here for help
INN number INN
8288 sufugolix
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Specialist databases
GPCRdb Ligand sufugolix
Other databases
BindingDB Ligand 50122654
CAS Registry No. 308831-61-0 (source: Scifinder)
ChEMBL Ligand CHEMBL22055
GtoPdb PubChem SID 135651226
PubChem CID 3038517
Search Google for chemical match using the InChIKey UCQSBGOFELXYIN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey UCQSBGOFELXYIN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UCQSBGOFELXYIN-UHFFFAOYSA-N