DAGROCORAT

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Synonyms
Status
Molecule Category Free-form
UNII OPM23UN90U
EPA CompTox DTXSID60146493

Structure

InChI Key QJJBNCHSWFGXML-KEKPKEOLSA-N
Smiles Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChI
InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29F3N2O2
Molecular Weight 494.56
AlogP 6.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 62.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Glucocorticoid receptor modulator MODULATOR Wikipedia Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
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
4.8 0.69-35 - - 18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4.8 0.69-35 - - 18

Target Conservation

Protein: Glucocorticoid receptor
Description: Glucocorticoid receptor
Organism : Homo sapiens
P04150 ENSG00000113580

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3137304
DrugBank DB14676
FDA SRS OPM23UN90U
Guide to Pharmacology 9650
PubChem 24873449
SureChEMBL SCHEMBL1707468
ZINC ZINC000103297733
CONTENTS