Teijin compound 1 - CAS 1313730-14-1
Catalog number: 1313730-14-1
Category: Inhibitor
Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Molecular Formula:
C21H21ClF3N3O2.HCl
Molecular Weight:
476.32
COA:
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Targets:
CCR
Description:
Potent CCR2b antagonist
Brife Description:
Potent CCR2b antagonist
Appearance:
White solid
Synonyms:
(S)-N-(2-((1-(4-chlorobenzyl)pyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide hydrochloride
Solubility:
Soluble to 10 mM in water and to 100 mM in DMSO
Storage:
Desiccate at +4°C
MSDS:
Inquire
Quality Standard:
In-house
Quantity:
Grams-Kilos
InChIKey:
PGUQBBISBKGQDC-GMUIIQOCSA-N
InChI:
1S/C21H21ClF3N3O2.ClH/c22-17-6-4-14(5-7-17)12-28-9-8-18(13-28)27-19(29)11-26-20(30)15-2-1-3-16(10-15)21(23,24)25;/h1-7,10,18H,8-9,11-13H2,(H,26,30)(H,27,29);1H/t18-;/m1./s1
Canonical SMILES:
ClC1=CC=C(C=C1)CN2C[C@H](CC2)NC(CNC(C3=CC=CC(C(F)(F)F)=C3)=O)=O.Cl
1.Elucidation of binding sites of dual antagonists in the human chemokine receptors CCR2 and CCR5.
Hall SE;Mao A;Nicolaidou V;Finelli M;Wise EL;Nedjai B;Kanjanapangka J;Harirchian P;Chen D;Selchau V;Ribeiro S;Schyler S;Pease JE;Horuk R;Vaidehi N Mol Pharmacol. 2009 Jun;75(6):1325-36. doi: 10.1124/mol.108.053470. Epub 2009 Mar 18.
Design of dual antagonists for the chemokine receptors CCR2 and CCR5 will be greatly facilitated by knowledge of the structural differences of their binding sites. Thus, we computationally predicted the binding site of the dual CCR2/CCR5 antagonist N-dimethyl-N-[4-[[[2-(4-methylphenyl)-6,7-dihydro-5H-benzohepten-8-yl] carbonyl]amino]benzyl]tetrahydro-2H-pyran-4-aminium (TAK-779), and a CCR2-specific antagonist N-(carbamoylmethyl)-3-trifluoromethyl benzamido-parachlorobenzyl 3-aminopyrrolidine (Teijin compound 1) in an ensemble of predicted structures of human CCR2 and CCR5. Based on our predictions of the protein-ligand interactions, we examined the activity of the antagonists for cells expressing thirteen mutants of CCR2 and five mutants of CCR5. The results show that residues Trp98(2.60) and Thr292(7.40) contribute significantly to the efficacy of both TAK-779 and Teijin compound 1, whereas His121(3.33) and Ile263(6.55) contribute significantly only to the antagonistic effect of Teijin compound 1 at CCR2. Mutation of residues Trp86(2.60) and Tyr108(3.32) adversely affected the efficacy of TAK-779 in antagonizing CCR5-mediated chemotaxis. Y49A(1.39) and E291A(7.39) mutants of CCR2 showed a complete loss of CCL2 binding and chemotaxis, despite robust cell surface expression, suggesting that these residues are critical in maintaining the correct receptor architecture.
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