LINERIXIBAT

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Synonyms
Status
Molecule Category Free-form
UNII 386012Z45S

Structure

InChI Key CZGVOBIGEBDYTP-VSGBNLITSA-N
Smiles CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChI
InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38N2O7S
Molecular Weight 546.69
AlogP 3.91
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 142.03
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Ileal bile acid transporter inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC10 family of sodium-bile acid co-transporters
- 1.9-42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 42 - - -
Mus musculus
- 2.1 - - -
Rattus norvegicus
- 1.9 - - -

Target Conservation

Protein: Ileal bile acid transporter
Description: Ileal sodium/bile acid cotransporter
Organism : Homo sapiens
Q12908 ENSG00000125255

Cross References

Resources Reference
ChEMBL CHEMBL2387408
DrugBank DB11729
FDA SRS 386012Z45S
PubChem 53492727
SureChEMBL SCHEMBL2586025
ZINC ZINC000096270862
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