SITAXENTAN

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Synonyms
Status
Molecule Category Free-form
ATC C02KX03
UNII J9QH779MEM
EPA CompTox DTXSID0057673

Structure

InChI Key PHWXUGHIIBDVKD-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChI
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O6S2
Molecular Weight 454.91
AlogP 3.96
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 107.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Endothelin receptor, ET-A/ET-B antagonist ANTAGONIST PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 1.4-9.8 - 0.43-0.43 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 0.686 41

Cross References

Resources Reference
ChEBI 135736
ChEMBL CHEMBL282724
DrugBank DB06268
DrugCentral 3548
FDA SRS J9QH779MEM
Human Metabolome Database HMDB0015629
Guide to Pharmacology 3950
PharmGKB PA165958361
PubChem 216235
SureChEMBL SCHEMBL803344
ZINC ZINC000001481831
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