Synonyms
Status
Molecule Category Free-form
UNII 641H0Q518W
EPA CompTox DTXSID40145823

Structure

InChI Key FCNQMDSJHADDFT-WNSKOXEYSA-N
Smiles COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChI
InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21F4N3O3
Molecular Weight 487.45
AlogP 5.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 65.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Glucocorticoid receptor modulator MODULATOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.049-0.9 - - -
Rattus norvegicus
- 0.14 - - -

Target Conservation

Protein: Glucocorticoid receptor

Description: Glucocorticoid receptor

Organism : Homo sapiens

P04150 ENSG00000113580

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4072756
DrugBank DB12280
FDA SRS 641H0Q518W
PDB 8W8
PubChem 24825740
SureChEMBL SCHEMBL524607
ZINC ZINC000095616569