NIDUFEXOR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII CJ1PL0TE6J

Structure

InChI Key JYTIXGYXBIBOMN-UHFFFAOYSA-N
Smiles Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChI
InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClN3O4
Molecular Weight 487.94
AlogP 5.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 84.66
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Bile acid receptor FXR agonist AGONIST PubMed Other
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
7-32 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
7-32 - - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4297626
DrugBank DB16255
FDA SRS CJ1PL0TE6J
Guide to Pharmacology 10655
PubChem 118063735
SureChEMBL SCHEMBL16702097
ZINC ZINC000584641402
CONTENTS