TROPIFEXOR

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Synonyms
Status
Molecule Category Free-form
UNII NMZ08KM76Z

Structure

InChI Key VYLOOGHLKSNNEK-PIIMJCKOSA-N
Smiles 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

Mechanism of Action Action Reference
Bile acid receptor FXR agonist 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
0.5-180 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.5-180 - - - -

Target Conservation

Protein: Bile acid receptor FXR
Description: Bile acid receptor
Organism : Homo sapiens
Q96RI1 ENSG00000012504

Cross References

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