Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylate
Grundinformationen
- CAS
264233-05-8- Standard-SMILES
COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C- InChIKey
CYNLZIBKERMMOA-AWQFTUOYSA-N- Summenformel
- C17H19F2N5O2S
- Durchschnittliche Molmasse
- 395,4 g/mol
Überblick
5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester is a member of pyrazoles and a ring assembly.
Namen und Bezeichner
- Bevorzugter Name
- Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylate
- IUPAC
- methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
- Englischer Name
- CID 2745687
- Summenformel
- C17H19F2N5O2S
- Molmasse
- 395.43
Namen und Synonyme
264233-05-8CID 2745687ML194MLS000834953Methyl 1-(2,4-Difluoro-phenyl)-5-((4-tert-butyl-thiosemicarbazono)methyl)-1H-pyrazole-4-carboxylatemethyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylateCHEMBL1708510MFCD00111058SMR000461569Methyl 5-((2-(tert-butylcarbamothioyl)hydrazono)methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylatecid-2745687Methyl 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazinylidene]methyl]-1H-pyrazole-4-carboxylate
Weitere Namen anzeigen
CID 2745687, 10 mM in DMSOmethyl 5-[(E)-(tert-butylcarbamothioylhydrazono)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylatemethyl 5-({[(tert-butylcarbamothioyl)amino]imino}methyl)-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylateGPCR,CID-2745687,CID2745687,G Protein-coupled Receptors,inhibit,Inhibitor,CID 2745687,Arrestin,GPR35 antagonist1H-Pyrazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazinylidene]methyl]-, methyl ester
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 113 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 572
Physikochemische Eigenschaften
- Siedepunkt
- 493.559 · 493.559±55.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.323 · 1.323±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Soluble in DMSO
- Aggregatzustand
- crystalline solid
- pka
- 10.583 · 10.583±0.70(predicted)
- Farbe
- Off-white to light yellow
- InChI
- 1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)/b20-9+
- InChIKey
- CYNLZIBKERMMOA-AWQFTUOYSA-N
- SMILES
- COC(=O)c1cnn(-c2ccc(F)cc2F)c1\C=N\NC(=S)NC(C)(C)C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
BeschreibungGPR35 is a G protein-coupled receptor that is activated by kynurenic acid and 2-acyl lysophosphatidic acids (e.g., 2-oleoyl lysophosphatidic acid). It is expressed predominantly on immune cells, the brain, and in the gastrointestinal tract. GPR35 is overexpressed in gastric cancer cells. CID-2745687 is a reversible, competitive antagonist of GPR35, blocking activation by the synthetic agonist pamoic acid with a Ki value of 12.8 nM. It less potently blocks activation of GPR35 by zaprinast (IC50 = 160 nM). It shows ~57-fold selectivity for GPR35 over the related receptor GPR55 (IC50 = 9.08 μM).
VerwendenCID 2745687 is used as a GPR35 antagonist, with potential application towards immune or gastrointestinal system regulation.
Anbieter37 Anbieter
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
苏州申拓医药科技有限公司13911244683 18151949202 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
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