General Information of the Compound
| Compound ID |
CP0376848
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| Compound Name |
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide
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| Structure |
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| Formula |
C31H33F7N4O4S
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| Molecular Weight |
690.682
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| Canonical SMILES |
CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCN(C[C@H]1CO)S(C)(=O)=O
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| InChI |
InChI=1S/C31H33F7N4O4S/c1-18-10-22(32)6-7-24(18)25-14-27(42-9-8-41(47(5,45)46)16-23(42)17-43)39-15-26(25)40(4)28(44)29(2,3)19-11-20(30(33,34)35)13-21(12-19)31(36,37)38/h6-7,10-15,23,43H,8-9,16-17H2,1-5H3/t23-/m0/s1
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| InChIKey |
LIDGXLMPYMRQQO-QHCPKHFHSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01410, Substance-P receptor