General Information of the Compound
| Compound ID |
CP0871117
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| Compound Name |
3-endo-(8-{2-[(2-methanesulfonylacetyl)-(4-trifluoromethyl-cyclohexyl-methyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C29H39F6N3O6S
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| Molecular Weight |
671.701
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| Canonical SMILES |
CS(=O)(=O)CC(=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/C27H38F3N3O4S.C2HF3O2/c1-38(36,37)17-25(34)32(16-18-5-7-22(8-6-18)27(28,29)30)11-12-33-23-9-10-24(33)15-21(14-23)19-3-2-4-20(13-19)26(31)35;3-2(4,5)1(6)7/h2-4,13,18,21-24H,5-12,14-17H2,1H3,(H2,31,35);(H,6,7)/t18?,21-,22?,23+,24-;
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| InChIKey |
NWVDHDSLTWXSFN-KSWQOWMHSA-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