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Khoom npe |
N-(5-(3-(7-(3-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl)pyridin-3-yl)-3-methylbutanamide |
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CAS Nr |
1467093-03-3 |
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Molecular Formula |
C29H24FN7O |
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Molecular Luj |
505.55 |
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SMILES Code |
CC(C)CC(NC1=CC(C2=CC3=C(NN=C3C(N4))=NC5=C4C=NC{=C5C6=CC=CC(F)=C6)C=C2)=CN=C1)=O |
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MDL Nr. |
TIAB SA 30489411 |
Chemical Properties
Qhov kev sib xyaw no feem ntau tau txais los ua ib qho tawm -dawb mus rau daj ntseg daj. Nws cov mis molecular yog C29H24FN7O, sib xws rau qhov hnyav molecular ntawm 505.55. Lub melting point yuav tsum siab, zoo li ntau tshaj 250 degree, vim nws kim heev fused aromatic system. Qhov ntsuas qhov ceev yog kwv yees li 1.35 g / cm³. Nws yog soluble nyob rau hauv polar aprotic kuab tshuaj xws li dimethyl sulfoxide thiab dimethylformamide, me ntsis soluble nyob rau hauv methanol thiab dichloromethane, thiab xyaum insoluble nyob rau hauv dej thiab tsis polar solvents zoo li hexane. Cov molecule muaj ntau tus neeg pub nyiaj hydrogen thiab txais los ntawm amide, indazole NH, thiab heterocyclic nitrogen atoms. Nws yuav tsum tau muab cia rau hauv lub thawv kaw nruj nreem nyob rau hauv inert cua, tiv thaiv los ntawm lub teeb thiab noo noo, ntawm qhov kub thiab txias. Kev sib cuag nrog cov oxidizing muaj zog thiab cov hauv paus muaj zog yuav tsum zam.
Kev piav qhia
Qhov kev sib xyaw no yog ib qho nyuaj heev, muaj ntau txoj haujlwm heterocyclic molecule uas muaj ntau lub nplhaib fused. Cov tub ntxhais muaj xws li ib qho imidazo[4,5-c] pyridine chav tsev txuas nrog ib qho indazole moiety los ntawm kev sib txuas phenyl, nrog fluorophenyl hloov ntawm lub nplhaib imidazopyridine. Tsis tas li ntawd, ib pawg pyridin-3-yl pawg txuas nrog rau indazole tau ua haujlwm ntxiv nrog 3-methylbutanamide sab saw. Cov qauv koom nrog ntau yam nitrogen-nplua nuj heterocycles, uas paub tias koom nrog hydrogen bonding thiab π-stacking kev sib cuam tshuam nrog cov hom phiaj lom neeg, tshwj xeeb tshaj yog kinases. Cov fluorine atom ntawm lub nplhaib phenyl tuaj yeem txhim kho kev ruaj ntseg ntawm metabolic thiab khi affinity los ntawm hluav taws xob cuam tshuam thiab halogen bonding. Cov pab pawg amide muab cov polar kov rau solubility thiab muaj peev xwm cuam tshuam nrog enzyme active chaw. Qhov no intricate architecture qhia txog kev tsim kom muaj zog thiab xaiv inhibition ntawm cov protein kinases, ua rau nws yog ib tus neeg sib tw rau kev kho mob qog noj ntshav lossis lwm yam kab mob-modulating daim ntawv thov.
Siv
Kinase Inhibitor Kev Txhim Kho
Cov tshuaj no yuav raug soj ntsuam raws li kev xaiv kinase inhibitor, muab qhov ntau ntawm imidazo[4,5-c]pyridine thiab indazole scaffolds hauv ATP-kev sib tw inhibitors. Lub tshuab nqus tsev txuas ntxiv tuaj yeem tuav lub hnab tshos adenine-binding, thaum cov fluorophenyl thiab amide hloov pauv tuaj yeem cuam tshuam nrog cov pob khawm thaj chaw seem thiab cov hnab ris xaiv. Xws li inhibitors yog tshawb nrhiav rau kev kho mob qog noj ntshav uas tau tsav los ntawm dysregulated kinase signaling.
Pharmacological Tool Compound
Hauv kev soj ntsuam biochemical thiab cellular, cov molecule no tuaj yeem ua haujlwm raws li kev sojntsuam los kawm txog kev ua haujlwm ntawm cov kinases tshwj xeeb lossis cov kev taw qhia. Nws cov txheej txheem nyuaj thiab kev kwv yees muaj peev xwm tso cai rau cov kws tshawb fawb los txheeb xyuas lub luag haujlwm ntawm lub hom phiaj enzymes hauv cov qauv kab mob, muab kev nkag siab txog cov txheej txheem -raws li cov tswv yim kho mob.
Lead Optimization Scaffold
Qhov sib xyaw ua ke sawv cev rau cov hlau lead lossis nruab nrab hauv cov tshuaj chemistry optimization phiaj xwm. Lub xub ntiag ntawm ntau qhov chaw hloov pauv tau (xws li amide, pyridine, indazole) ua rau cov qauv kev sib raug zoo- kev tshawb fawb txog kev sib raug zoo los txhim kho potency, selectivity, thiab pharmacokinetic zog. Cov derivatives npaj los ntawm qhov scaffold no tuaj yeem ua rau cov neeg sib tw kho mob.
Kev tshawb fawb tshuaj lom neeg biology
Tshaj li kev siv tshuaj kho mob, cov tshuaj no tuaj yeem ua haujlwm hauv tshuaj lom neeg lom neeg kom paub meej cov protein-ligand kev sib cuam tshuam. Nws cov fluorinated aryl pawg tuaj yeem siv rau 19F NMR cov kev tshawb fawb los saib xyuas cov xwm txheej sib txuas, thiab nws cov kab ke sib txuas tuaj yeem ua rau cov fluorescence muaj txiaj ntsig zoo rau kev kuaj ntshav lossis biophysical.
Cim npe nrov: n-(5-(3-(7-)(3-fluorophenyl)-3h-imidazo[4,5-c]pyridin-2-yl)-1h-indazol-5-yl)pyridin-3-yl)-3-methylbutanamide n-(5-(3-(7-(3-fluorophenyl)-3h-imidazo[4,5-c]pyridin-2-yl)-1h-indazol-5-yl)pyridin-3-yl)-3-methylbutanamide manufacturers, lwm tus neeg









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