General Information of the Compound
| Compound ID |
CP0546735
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| Compound Name |
1-[(2R)-4-[4-(2-tert-butylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
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| Structure |
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| Formula |
C23H29F3N8OS
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| Molecular Weight |
522.601
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1cnc(nc1)C(C)(C)C)C(F)(F)F
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| InChI |
InChI=1S/C23H29F3N8OS/c1-13-11-32(7-8-33(13)17(35)12-34-15(3)29-14(2)31-34)19-18(30-21(36-19)23(24,25)26)16-9-27-20(28-10-16)22(4,5)6/h9-10,13H,7-8,11-12H2,1-6H3/t13-/m1/s1
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| InChIKey |
JSLHIASGSJBGLL-CYBMUJFWSA-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