General Information of the Compound
| Compound ID |
CP0431305
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| Compound Name |
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3S)-3-phenyl-3-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]propyl]piperidin-4-yl]acetamide
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| Structure |
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| Formula |
C31H43F3N4O5S2
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| Molecular Weight |
672.836
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| Canonical SMILES |
CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)CC(F)(F)F)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
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| InChI |
InChI=1S/C31H43F3N4O5S2/c1-3-38(30(39)23-25-9-11-28(12-10-25)44(2,40)41)27-13-16-35(17-14-27)18-15-29(26-7-5-4-6-8-26)36-19-21-37(22-20-36)45(42,43)24-31(32,33)34/h4-12,27,29H,3,13-24H2,1-2H3/t29-/m0/s1
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| InChIKey |
MELLPTHIQUBYAE-LJAQVGFWSA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2