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210421-74-2 molecular structure
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sodium 1-(3-{[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidyl]sulfonyl}thiophen-2-yl)-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethan-1-one

ChemBase ID: 177789
Molecular Formular: C18H14ClN2NaO6S2
Molecular Mass: 476.88633
Monoisotopic Mass: 475.98795014
SMILES and InChIs

SMILES:
c1c(c(sc1)C(=O)Cc1cc2c(cc1C)OCO2)S(=O)(=O)[N-]c1c(c(no1)C)Cl.[Na+]
Canonical SMILES:
O=C(c1sccc1S(=O)(=O)[N-]c1onc(c1Cl)C)Cc1cc2OCOc2cc1C.[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
InChIKey:
MDTNUYUCUYPIHE-UHFFFAOYSA-N

Cite this record

CBID:177789 http://www.chembase.cn/molecule-177789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1-(3-{[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidyl]sulfonyl}thiophen-2-yl)-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethan-1-one
IUPAC Traditional name
sodium 1-{3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidylsulfonyl]thiophen-2-yl}-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethanone
Synonyms
N-(4-Chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-3-thiophenesulfonamide Sodium
IPI 1040
Sitax
Sitaxentan Sodium
TBC 11251
Thelin
Sitaxsentan Sodium
Sitaxentan sodium (TBC-11251)
CAS Number
210421-74-2
PubChem SID
164233699
PubChem CID
11477084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11477084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8883843  H Acceptors
H Donor LogD (pH = 5.5) 3.0762937 
LogD (pH = 7.4) 2.6003387  Log P 3.091686 
Molar Refractivity 105.0045 cm3 Polarizability 41.088886 Å3
Polar Surface Area 104.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
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Target
ETA Receptor expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S493500 external link
Selective endothelin A (ETA) receptor antagonist. Antihypertensive. Used in treatment of chronic heart failure.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wu, C., et al.: J. Med. Chem., 40, 1690 (1997)
  • • Tilton, R.G., et al.: Pulm. Pharmacol. Ther., 13, 87 (1997)
  • • Horn, E.M., et al.: Expert. Opin. Invest. Drugs, 13, 1483 (1997)
  • • Langleben, D., et al.: Chest, 126, 1377 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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