sodium 2,4-dioxo-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidin-3-ide hydrate

• ChemBase ID: 153256
• Molecular Formular: C18H12N3NaO3S
• Molecular Mass: 373.36095
• Monoisotopic Mass: 373.04970654
• SMILES: c1cc2c(cc1/C=C\1/C(=O)[N-]C(=O)S1)c(ccn2)c1ccncc1.O.[Na+]
• Canonical SMILES: O=C1[N-]C(=O)/C(=C/c2ccc3c(c2)c(ccn3)c2ccncc2)/S1.O.[Na+]
• InChI: InChI=1S/C18H11N3O2S.Na.H2O/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12;;/h1-10H,(H,21,22,23);;1H2/q;+1;/p-1
• InChIKey: KKSRFFGUIONCPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dioxo-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidin-3-ide hydrate
• IUPAC Traditional name: sodium 2,4-dioxo-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidin-3-ide hydrate
• Synonyms: (5Z)-5-[[4-(4-pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidinedione sodium salt hydrate; GSK 1059615 sodium salt hydrate

Database IDs

• PubChem SID: 162247395
• PubChem CID: 71311623

CALCULATED PROPERTIES

• Acid pKa: 7.903143
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.331355
• LogD (pH = 7.4): 2.3185601
• Log P: 2.4371665
• Molar Refractivity: 92.3216 cm^3
• Polarizability: 37.55753 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥8 mg/mL
• Apperance: yellow powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H10N3O2S·Na · xH2O

DETAILS

Sigma Aldrich - SML0083

Biochem/physiol Actions
GSK 1059615 is a potent inhibitor of PI3 Kinase. (IC50 = 2 nM)