RELACORILANT

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Synonyms
Status
Molecule Category Free-form
UNII 2158753C7E

Structure

InChI Key WANIDIGFXJFFEL-SANMLTNESA-N
Smiles Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1
InChI
InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22F4N6O3S
Molecular Weight 586.57
AlogP 4.06
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 102.98
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Glucocorticoid receptor antagonist ANTAGONIST Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- 210 - - -
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
- - - 7.2-81.2 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 210 - 7.2-81.2 100
Macaca mulatta
- - - 210 -
Rattus norvegicus
- - - 12 -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4068611
DrugBank DB14976
FDA SRS 2158753C7E
PubChem 73051463
SureChEMBL SCHEMBL15454999
ZINC ZINC000141949519
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