General Information of the Compound
| Compound ID |
CP0862429
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| Compound Name |
3-endo-(8-{2-(4-trifluoromethylbenzyl)-(N,N-dimethylsulfamoyl)amino-ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H34F6N4O5S
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| Molecular Weight |
652.658
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| Canonical SMILES |
CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H33F3N4O3S.C2HF3O2/c1-31(2)37(35,36)32(17-18-6-8-22(9-7-18)26(27,28)29)12-13-33-23-10-11-24(33)16-21(15-23)19-4-3-5-20(14-19)25(30)34;3-2(4,5)1(6)7/h3-9,14,21,23-24H,10-13,15-17H2,1-2H3,(H2,30,34);(H,6,7)/t21-,23+,24-;
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| InChIKey |
JUNBXFXKZYFXCW-LLWNGYSHSA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor