IBD Research Resource Center

BioID	bio2773
Name	SUFUGOLIX
ChEMBL ID	CHEMBL22055
Molecular Formula	C36H31F2N5O4S
Molecular Weight	667.74
Molecular Weight (Monoisotopic)	667.2065
Type	Small molecule
Max Phase	Phase 2
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	SUFUGOLIX\|Sufugolix\|TAK-013
Smiles	CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
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)
Inchi Key	UCQSBGOFELXYIN-UHFFFAOYSA-N
Molecular Species	NEUTRAL
Targets	9.0
Bioactivities	153.0
Np Likeness Score	-1.5
Records Key	['4 (TAK-013)', 'SUFUGOLIX', '9k', '2, TAK-013', '4', '2, TAK-013', '1', 'SUFUGOLIX']
Records Name	[N-[4-(3-phenyl-5-(N-benzyl-N-methyl-aminomethyl)-1-(2,6-difluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl]-N'-methoxyurea", 'SUFUGOLIX', '1-{4-[5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-6-yl]-phenyl}-3-methoxy-urea', 'sufugolix', '1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea', '1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea', 'sufugolix', 'SUFUGOLIX']"
Withdrawn Flag	False
Orphan	0