SITAXENTAN SODIUM

Search structure
Synonyms:
Status: Approved (2006) Withdrawn (2010)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 6V9JH46E20
Parent Compound: SITAXENTAN

Structure
InChI Key MDTNUYUCUYPIHE-UHFFFAOYSA-N
Smile Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]
InChI
InChI=1S/C18H14ClN2O6S2.Na/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;/h3-5,7H,6,8H2,1-2H3;/q-1;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14ClN2NaO6S2
Molecular Weight 476.9
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

Action Mechanism of Action Reference
ANTAGONIST Endothelin receptor, ET-A/ET-B antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 4.836
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -21.28-0.06

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure, Diastolic 2 D054144 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2105740
FDA SRS 6V9JH46E20
PubChem 11477084
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