IBD Research Resource Center

BioID	bio2277
Name	ELAROFIBAN
ChEMBL ID	CHEMBL87728
Molecular Formula	C22H32N4O4
Molecular Weight	416.52
Molecular Weight (Monoisotopic)	416.2424
Type	Small molecule
Max Phase	Phase 2
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	ELAROFIBAN\|ELAROFIBAN ANHYDROUS\|Elarofiban\|RWJ-53308
Smiles	O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
Inchi	InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
Inchi Key	ABNXKGFLZFSILK-MOPGFXCFSA-N
Molecular Species	ZWITTERION
Targets	4.0
Bioactivities	10.0
Np Likeness Score	-1.11
Records Key	['Elarofiban Nipecotamide', 'RWJ-53308 (Elarofiban)', 'Elarofiban', 'ELAROFIBAN', 'COVC-2823386584']
Records Name	['(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid', '3-{[1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid (RWJ 53308 (Elarofiban))', '(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid', 'ELAROFIBAN', 'ELAROFIBAN']
Withdrawn Flag	False
Orphan	0