General Information of the Compound
| Compound ID |
CP0486598
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| Compound Name |
(1S,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C21H27F4N3O4S
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| Molecular Weight |
493.523
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| Canonical SMILES |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN([C@H](CO)C1)c1ncc(cc1F)C(F)(F)F)C(=O)C2
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| InChI |
InChI=1S/C21H27F4N3O4S/c1-19(2)13-3-4-20(19,17(30)8-13)12-33(31,32)27-5-6-28(15(10-27)11-29)18-16(22)7-14(9-26-18)21(23,24)25/h7,9,13,15,29H,3-6,8,10-12H2,1-2H3/t13-,15+,20-/m1/s1
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| InChIKey |
XYUANRDCROYGLA-IAMHBRQHSA-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: PT05171, C-X-C chemokine receptor type 3