General Information of the Compound
| Compound ID |
CP0575647
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| Compound Name |
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
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| Structure |
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| Formula |
C21H25F3N8O2S
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| Molecular Weight |
510.546
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| Canonical SMILES |
CCOc1ncc(cn1)-c1nc(sc1N1CCN([C@H](C)C1)C(=O)Cn1nc(C)nc1C)C(F)(F)F
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| InChI |
InChI=1S/C21H25F3N8O2S/c1-5-34-20-25-8-15(9-26-20)17-18(35-19(28-17)21(22,23)24)30-6-7-31(12(2)10-30)16(33)11-32-14(4)27-13(3)29-32/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m1/s1
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| InChIKey |
NCYGASZSBZTJJB-GFCCVEGCSA-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