MARALIXIBAT

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: UYB6UOF69L

Structure
InChI Key STPKWKPURVSAJF-LJEWAXOPSA-N
Smile CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O
InChI
InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56N3O4S+
Molecular Weight 674.97
AlogP 6.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 70.08
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 48.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Ileal bile acid transporter 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
- 0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Liver Diseases 2 D008107 ClinicalTrials
Biliary Atresia 2 D001656 ClinicalTrials
Alagille Syndrome 2 D016738 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL363392
DrugBank DB16226
FDA SRS UYB6UOF69L
PubChem 9831643
SureChEMBL SCHEMBL10013954
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