General Information of the Compound
| Compound ID |
CP0573963
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| Compound Name |
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
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| Structure |
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| Formula |
C23H28F3N9OS
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| Molecular Weight |
535.6
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1cnc(nc1)N1CCCC1)C(F)(F)F
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| InChI |
InChI=1S/C23H28F3N9OS/c1-14-12-33(8-9-34(14)18(36)13-35-16(3)29-15(2)31-35)20-19(30-21(37-20)23(24,25)26)17-10-27-22(28-11-17)32-6-4-5-7-32/h10-11,14H,4-9,12-13H2,1-3H3/t14-/m1/s1
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| InChIKey |
DOGPUYUYHRIAAX-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