MARALIXIBAT CHLORIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: V78M04F0XC

Structure
InChI Key POMVPJBWDDJCMP-RUKDTIIFSA-M
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.[Cl-]
InChI
InChI=1S/C40H56N3O4S.ClH/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;1H/q+1;/p-1/t38-,39-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56ClN3O4S
Molecular Weight 710.42
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 FDA
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
- 890 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alagille Syndrome 4 D016738 FDA
Pruritus 4 D011537 FDA
Cholangitis, Sclerosing 2 D015209 ClinicalTrials
Liver Cirrhosis, Biliary 2 D008105 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL17879
FDA SRS V78M04F0XC
PubChem 9831642
SureChEMBL SCHEMBL6336189
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