TROPIFEXOR

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: NMZ08KM76Z

Structure
InChI Key VYLOOGHLKSNNEK-PIIMJCKOSA-N
Smile O=C(O)c1cc(F)c2nc(N3[C@H]4CC[C@@H]3C[C@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChI
InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H25F4N3O5S
Molecular Weight 603.59
AlogP 7.28
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 97.92
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Bile acid receptor FXR agonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
1-180 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Liver Cirrhosis, Biliary 2 D008105 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4298169
DrugBank DB16343
FDA SRS NMZ08KM76Z
Guide to Pharmacology 9725
PDB GWF
SureChEMBL SCHEMBL17848159
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