General Information of the Compound
| Compound ID |
CP0945319
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| Compound Name |
3-endo-(8-(2-((2,6-difluorobenzyl)(N,N-dimethylsulfamoyl)amino)ethyl)-8-azabicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C27H33F5N4O5S
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| Molecular Weight |
620.641
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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)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H32F2N4O3S.C2HF3O2/c1-29(2)35(33,34)30(16-22-23(26)7-4-8-24(22)27)11-12-31-20-9-10-21(31)15-19(14-20)17-5-3-6-18(13-17)25(28)32;3-2(4,5)1(6)7/h3-8,13,19-21H,9-12,14-16H2,1-2H3,(H2,28,32);(H,6,7)/t19-,20+,21-;
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| InChIKey |
RNKZDBNVTWASHQ-RMRMZDFSSA-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