CILOFEXOR

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Synonyms
Status
Molecule Category Free-form
UNII YUN2306954

Structure

InChI Key KZSKGLFYQAYZCO-UHFFFAOYSA-N
Smiles O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChI
InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22Cl3N3O5
Molecular Weight 586.86
AlogP 6.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 108.92
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Bile acid receptor FXR agonist AGONIST 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
15-41 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
15-41 - - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4297613
DrugBank DB15168
FDA SRS YUN2306954
Guide to Pharmacology 10644
PubChem 71228883
SureChEMBL SCHEMBL14641986
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