ENOXOLONE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC D03AX10
UNII P540XA09DR
EPA CompTox DTXSID9020669

Structure

InChI Key MPDGHEJMBKOTSU-YKLVYJNSSA-N
Smiles CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H46O4
Molecular Weight 470.69
AlogP 6.41
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 11.4
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - -
Enzyme Hydrolase
- - - - -3.12-4.46
Enzyme Isomerase
- - - - 34
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- - 250 - -
Enzyme Lyase
- - - 290 -
Enzyme Oxidoreductase
- 2-778 - - 16-96.68
Enzyme
- 2-778 250 290 16-96.68
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 524.81-549.54 - 290-420 4.348-35.61
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- - - - 21.71
Cricetulus griseus
- 524.81-549.54 - 290-420 4.348-35.61
Electrophorus electricus
- - - -
Equus caballus
- - - - 4.46
Hepatitis C virus
- - - - 5
Homo sapiens
- 1.2-778 250 - -2.1-99.9
Mus musculus
- 2-40.2 - 290 5.12-96.68
Rattus norvegicus
890 90-360 - - 85-85

Cross References

Resources Reference
ChEBI 30853
ChEMBL CHEMBL230006
DrugBank DB13089
DrugCentral 3178
FDA SRS P540XA09DR
Guide to Pharmacology 11264
KEGG C02283
PDB CBW
SureChEMBL SCHEMBL18540
ZINC ZINC000019203131
CONTENTS