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Chemical structure of Maralixibat chloride

GC63966

Maralixibat chloride

Also known as (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 chloride

Maralixibat (SHP625) chloride is an orally active ileal bile acid transporter (IBAT) inhibitor

ChemicalCAS228113-66-4MW710.41FormulaC40H56ClN3O4S
CAS number
228113-66-4
Molecular weight
710.41
Formula
C40H56ClN3O4S
Solubility
DMSO ： 50 mg/mL (70·38 mM; ultrasonic and warming and heat to 60°C)
InChIKey
POMVPJBWDDJCMP-RUKDTIIFSA-M
Catalogue number
GC63966
Brand
GLPBIO
Computed properties PubChem CID 9831642 · TPSA 78.5 Ų · H-bond donors 1 · H-bond acceptors 7
TPSA
78.5 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
13
Heavy atoms
49

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)CCCC.[Cl-]

Computed descriptors from PubChem (CID 9831642), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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