IBD Research Resource Center

BioID	bio3035
Name	TEGASEROD MALEATE
ChEMBL ID	CHEMBL1516474
Molecular Formula	C20H27N5O5
Molecular Weight	417.47
Molecular Weight (Monoisotopic)	301.1903
Type	Small molecule
Max Phase	Phase 4
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	HTF 919\|HTF-919\|NSC-760425\|TEGASEROD MALEATE\|ZELMAC\|ZELNORM
Smiles	CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O
Inchi	InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
Inchi Key	CPDDZSSEAVLMRY-FEQFWAPWSA-N
Molecular Species	BASE
Targets	105.0
Bioactivities	1202.0
Np Likeness Score	-0.54
Records Key	['SID26748994', 'TEGASEROD MALEATE', 'Tegaserod maleate', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'SID49681580', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'SAM001246606', 'EUB0000378aBDA', 'EUB0000378aBDA', 'EUB0000378aBDA', 'EUB0000378aBDA', 'EUB0000378aBDA']
Records Name	['SID26748994', 'TEGASEROD MALEATE', 'Tegaserod maleate', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'SID49681580', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'TEGASEROD MALEATE', 'C0164680', 'TEGASEROD', 'TEGASEROD', 'TEGASEROD', 'TEGASEROD', 'TEGASEROD']
Withdrawn Flag	True
Orphan	0