IROSUSTAT

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Synonyms
Status
Molecule Category Free-form
UNII 366037O6O7
EPA CompTox DTXSID50183059

Structure

InChI Key DSLPMJSGSBLWRE-UHFFFAOYSA-N
Smiles NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChI
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15NO5S
Molecular Weight 309.34
AlogP 1.64
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 99.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Steryl-sulfatase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 300-300 - - -
Enzyme Hydrolase
- 1.5-421 - - 50-100
Enzyme Lyase
- 17 - 12-765 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-920 - 12-765 50-100
Mus musculus
- 81.04 - - -
Rattus norvegicus
- - - - 97-100

Cross References

Resources Reference
ChEMBL CHEMBL286738
DrugBank DB02292
FDA SRS 366037O6O7
PDB 667
PubChem 5287541
SureChEMBL SCHEMBL1275983
ZINC ZINC000001549366
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