IBD Research Resource Center

BioID	bio2589
Name	PALUPIPRANT
ChEMBL ID	CHEMBL3670685
Molecular Formula	C22H18F5N3O4
Molecular Weight	483.39
Molecular Weight (Monoisotopic)	483.1217
Type	Small molecule
Max Phase	Phase 2
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	E 7046\|ER 886046\|ER-886046\|PALUPIPRANT
Smiles	C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
Inchi	InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
Inchi Key	MKLKAQMPKHNQPR-NSHDSACASA-N
Molecular Species	ACID
Targets	47.0
Bioactivities	1008.0
Np Likeness Score	-1.28
Records Key	['BDBM119448', '4; E7046', 'EUB0000819a', '4; E7046', 'EUB0000819a', 'EUB0000819a', 'PALUPIPRANT', 'E7046', '6; E7046', 'EUB0000819a']
Records Name	['US8686018, 107', '4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid', 'E7046', '(S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid', 'E7046', 'E7046', 'PALUPIPRANT', '(S)-4-(1-(3-(difluoromethyl)-1-methyl-5-(3-(trifluoromethyl)phenoxy)-1H-pyrazole-4-carboxamido)ethyl)benzoic acid', '4-[(1S)-1-{[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl]formamido}ethyl]benzoic acid', 'E7046']
Withdrawn Flag	False
Orphan	0