Nt-219
Grundinformationen
- CAS
1198078-60-2- Standard-SMILES
Oc1cc(CNC(=S)/C=C/c2ccc(O)c(O)c2Br)cc(O)c1O- InChIKey
XDDQKKXXQHUUHJ-DUXPYHPUSA-N- Summenformel
- C16H14BrNO5S
- Durchschnittliche Molmasse
- 412,3 g/mol
- Monoisotopische Masse
- 410,97761
Überblick
IRS1/IRS2/STAT3 Inhibitor NT219 is an inhibitor of signal transducer and activator of transcription 3 (STAT3) and insulin receptor substrate 1 (IRS1) and 2 (IRS2), with potential antineoplastic activity. Upon administration, the IRS1/IRS2/STAT3 inhibitor NT219 specifically targets and binds to IRS1/2 and STAT3. Inhibiting IRS1/2 prevents IRS1/2-mediated signaling pathways and other tumor survival pathways. Inhibiting STAT3 prevents nuclear translocation of STAT3 and the STAT3-mediated regulation of oncogenes expression. This causes tumor cell apoptosis and inhibits tumor cell proliferation. IRS1/2 and STAT3, oncogenic drivers that are upregulated in a variety of human cancers, play key roles in uncontrolled tumor cell proliferation and tumor resistance.
Namen und Bezeichner
- Bevorzugter Name
- Nt-219
- IUPAC
- (E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
- Englischer Name
- 2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-
- Summenformel
- C16H14BrNO5S
- Molmasse
- 412.26
Namen und Synonyme
NT219NT-219UNII-K1WT1A1UP52-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-((3,4,5-trihydroxyphenyl)methyl)-2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-((3,4,5-trihydroxyphenyl)methyl)-, (2E)-RefChem:166931NT 219IRS1/IRS2/STAT3 Inhibitor NT2191198078-60-2K1WT1A1UP5(E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamideorb1687933
Weitere Namen anzeigen
3-(2-bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxy-benzyl)thioacrylamide2-Propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-
CHEMBL3679680NT 219 [WHO-DD]SCHEMBL12659248SCHEMBL29847209BDBM101913GLXC-20565EX-A11914(E)-3-(2-Bromo-3,4-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 145 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 454
Physikochemische Eigenschaften
- Siedepunkt
- 656.9 · 656.9±65.0 °C(Predicted)
- Dichte
- 1.794 · 1.794±0.06 g/cm3(Predicted)
- pka
- 7.76 · 7.76±0.15(Predicted)
- Aggregatzustand
- Solid
- Farbe
- Yellow to brown
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