HALCINONIDE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC D07AD02
UNII SI86V6QNEG
EPA CompTox DTXSID6045375

Structure

InChI Key MUQNGPZZQDCDFT-JNQJZLCISA-N
Smiles CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
InChI
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32ClFO5
Molecular Weight 454.97
AlogP 3.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 72.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Glucocorticoid receptor agonist AGONIST PubMed PubMed
Protein: Glucocorticoid receptor
Description: Glucocorticoid receptor
Organism : Homo sapiens
P04150 ENSG00000113580
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 104
Assay Description Organism Bioactivity Reference
DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) Bos taurus 0.93 nM DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) Bos taurus 0.121 nM
DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) Escherichia coli 885.0 nM DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) Escherichia coli 590.0 nM
DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) None 1.611 nM DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) None 0.732 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 88.26 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 103.51 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 17.9 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 %

Related Entries

Cross References

Resources Reference
ChEBI 31663
ChEMBL CHEMBL1200845
DrugBank DB06786
DrugCentral 4507
FDA SRS SI86V6QNEG
PubChem 443943
SureChEMBL SCHEMBL4335
ZINC ZINC000004213474
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