Maralixibat
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
Molecular Identity
Maralixibat
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
PubChem CID: 9831643
2D Structure
Properties
C40H56N3O4S+
Molecular Formula
675.00
Molecular Weight
g/mol
674.3992
Exact Mass
Da
7.1
XLogP
Above Lipinski threshold
78.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
1080
Complexity
SMILES
Canonical SMILES
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCCIsomeric SMILES
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCCSynonyms(20)
MaralixibatLopixibatLopixibat cation716313-53-0Maralixibat cationUYB6UOF69LLUM001 CATIONLUM-001 CATIONTAK-6254-Aza-1-azoniabicyclo(2.2.2)octane, 1-((4-((4-((4R,5R)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenoxy)methyl)phenyl)methyl)-DTXSID001337103(4R,5R)-5-(4-((4-(4-aza-1-azoniabicyclo(2.2.2)octan-1-ylmethyl)phenyl)methoxy)phenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olRefChem:58268DTXCID101767450
Data from PubChem (NCBI)
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