General Information of the Compound
| Compound ID |
CP0572651
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| Compound Name |
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
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| Structure |
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| Formula |
C23H23F3N8O2S
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| Molecular Weight |
532.552
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| Canonical SMILES |
CCOc1ncc(cn1)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1cnc2cccnc12)C(F)(F)F
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| InChI |
InChI=1S/C23H23F3N8O2S/c1-3-36-22-28-9-15(10-29-22)18-20(37-21(31-18)23(24,25)26)32-7-8-34(14(2)11-32)17(35)12-33-13-30-16-5-4-6-27-19(16)33/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3/t14-/m1/s1
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| InChIKey |
XBJUPTBJVOMJCO-CQSZACIVSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03433, C-X-C chemokine receptor type 3
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2