TUROFEXORATE ISOPROPYL

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: S6KDM312I5

Structure
InChI Key INASOKQDNHHMRE-UHFFFAOYSA-N
Smile CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChI
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24F2N2O3
Molecular Weight 438.47
AlogP 5.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 62.4
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Bile acid receptor FXR agonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 21
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
4-230 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 10000 - - 24
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 10000 - - 35
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 2
- 10000 - - 27
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 10000 - - 14
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 10000 - - 26

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL454138
DrugBank DB12719
FDA SRS S6KDM312I5
PDB 33Y
SureChEMBL SCHEMBL274657
ZINC ZINC000040848320
CONTENTS