General Information of the Compound
| Compound ID |
CP0388686
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| Compound Name |
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)-1-(4-(methylsulfonyl)piperazine-1-carbonyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
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| Structure |
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| Formula |
C29H33F7N4O4S
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| Molecular Weight |
666.66
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| Canonical SMILES |
CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N1CCN(CC1)S(C)(=O)=O)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C29H33F7N4O4S/c1-27(2,19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)25(41)37(3)24-17-39(16-23(24)18-5-7-22(30)8-6-18)26(42)38-9-11-40(12-10-38)45(4,43)44/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m1/s1
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| InChIKey |
KFKDZZIVWULHSW-RPWUZVMVSA-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