21777 <common-name>Sitaxentan</common-name> <description nil="true"/> <cas>184036-34-8</cas> <pubchem-id>216235</pubchem-id> <chemical-formula>C18H15ClN2O6S2</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T07:18:47Z</created-at> <updated-at type="dateTime">2026-05-14T18:19:12Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB06268</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl</moldb-smiles> <moldb-formula>C18H15ClN2O6S2</moldb-formula> <moldb-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</moldb-inchi> <moldb-inchikey>PHWXUGHIIBDVKD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">454.905</moldb-average-mass> <moldb-mono-mass type="decimal">454.006005309</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.09</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>187436</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM020672</chemdb-id> <dsstox-id>DTXSID0057673</dsstox-id> <toxcast-id>57673</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00008319</susdat-id> <iupac>N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide</iupac> <moldb-polar-surface-area>107.73</moldb-polar-surface-area> <moldb-refractivity>105.80450000000003</moldb-refractivity> <moldb-polarizability>43.11652205319554</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>6.8883305321764725</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.7450561162550599</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.35</moldb-alogps-logp> <moldb-alogps-logs>-4.40</moldb-alogps-logs> <moldb-alogps-solubility>1.81e-02 g/l</moldb-alogps-solubility> </compound>