General Information of the Compound
| Compound ID |
CP0472356
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| Compound Name |
(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
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| Structure |
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| Formula |
C20H27F3N4O3S
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| Molecular Weight |
460.522
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| Canonical SMILES |
C[C@H]1CN(CCN1c1ncc(cn1)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
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| InChI |
InChI=1S/C20H27F3N4O3S/c1-13-11-26(6-7-27(13)17-24-9-15(10-25-17)20(21,22)23)31(29,30)12-19-5-4-14(8-16(19)28)18(19,2)3/h9-10,13-14H,4-8,11-12H2,1-3H3/t13-,14+,19+/m0/s1
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| InChIKey |
YPZKUFKIMASZDI-IQUTYRLHSA-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