General Information of the Compound
| Compound ID |
CP0115366
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| Compound Name |
1-[6,7-difluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
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| Structure |
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| Formula |
C27H27F2N5O3S
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| Molecular Weight |
539.608
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| Canonical SMILES |
CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
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| InChI |
InChI=1S/C27H27F2N5O3S/c1-38(36,37)34-13-11-33(12-14-34)26(35)21-17-31-24-16-23(29)22(28)15-20(24)25(21)32-9-7-27(18-30,8-10-32)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3
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| InChIKey |
WVBFNOCVWNRPMS-UHFFFAOYSA-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