Volixibat
[(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
Molecular Identity
Volixibat
[(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID: 24987688
2D Structure
Properties
C38H51N3O12S2
Molecular Formula
806.00
Molecular Weight
g/mol
805.2914
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
238
TPSA
May have limited oral absorption
6
H-Bond Donors
13
H-Bond Acceptors
1450
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Volixibat1025216-57-2X2JZ0451H8SAR-548304 FREE ACIDDTXSID001098929Urea, N-(3-((3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenyl)-N'-(3-O-(phenylmethyl)-6-O-sulfo-beta-D-glucopyranosyl)-Urea, N-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N'-[3-O-(phenylmethyl)-6-O-sulfo-beta-D-glucopyranosyl]-[(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfatevolixibatum((2R,3R,4S,5R,6R)-6-((3-((3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl)phenyl)carbamoylamino)-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl)methyl hydrogen sulfateRefChem:902050DTXCID901530671beta-D-glucopyranosylamine, N-(((3-((3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenyl)amino)carbonyl)-3-O-(phenylmethyl)-, 6-(hydrogen sulfate)N-(3-((3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenyl)-N'-(3-O-(phenylmethyl)-6-O-sulfo-beta-D-glucopyranosyl)ureaVolixibat [USAN:INN]
Data from PubChem (NCBI)
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