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Chemical structure of Elobixibat hydrate

GC75668

Elobixibat hydrate

Also known as 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid;hydrate

Elobixibat hydrate is a potent ileal bile acid transporter (IBAT) inhibitor, with IC50 values of 0·53 ± 0·17 nM, 0·13 ± 0·03 nM, and 5·8 ± 1·6 nM for human IBAT, mouse IBAT, and canine IBAT

ChemicalCAS1633824-78-8MW713.9FormulaC36H47N3O8S2
CAS number
1633824-78-8
Molecular weight
713.9
Formula
C36H47N3O8S2
InChIKey
VARDBGNECHECBX-MDYNBEAQSA-N
Catalogue number
GC75668
Brand
GLPBIO
Computed properties PubChem CID 121494007 · TPSA 177 Ų · H-bond donors 4 · H-bond acceptors 10
TPSA
177 Ų
H-bond donors
4
H-bond acceptors
10
Rotatable bonds
16
Heavy atoms
49

SMILES CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC.O

Computed descriptors from PubChem (CID 121494007), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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