IBD Research Resource Center

BioID	bio3030
Name	ELUXADOLINE
ChEMBL ID	CHEMBL2159122
Molecular Formula	C32H35N5O5
Molecular Weight	569.66
Molecular Weight (Monoisotopic)	569.2638
Type	Small molecule
Max Phase	Phase 4
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	ELUXADOLINA\|ELUXADOLINE\|JNJ-27018966\|Truberzi\|VIBERZI
Smiles	COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
Inchi	InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
Inchi Key	QFNHIDANIVGXPE-FNZWTVRRSA-N
Molecular Species	ACID
Targets	9.0
Bioactivities	14.0
Np Likeness Score	-0.69
Records Key	['ELUXADOLINE', '5l', 'ELUXADOLINE', 'ELUXADOLINE', 'ELUXADOLINE', 'Eluxadoline', 'ELUXADOLINE', 'Eluxadoline', 'ELUXADOLINE', 'ELUXADOLINE', 'Eluxadoline']
Records Name	['ELUXADOLINE', '5-(((S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-((S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl)propanamido)methyl)-2-methoxybenzoic acid', 'ELUXADOLINE', 'ELUXADOLINE', 'ELUXADOLINE', 'Eluxadoline', 'ELUXADOLINE', 'Eluxadoline', 'ELUXADOLINE', 'ELUXADOLINE', 'Eluxadoline']
Withdrawn Flag	False
Orphan	0