General Information of the Compound
| Compound ID |
CP0873117
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| Compound Name |
3-endo-(8-{2-[(2-hydroxy-acetyl)(4-trifluoromethyl-cyclohexyl-methyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H37F6N3O5
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| Molecular Weight |
609.608
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC(C(F)(F)F)CC2)C(=O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H36F3N3O3.C2HF3O2/c27-26(28,29)21-6-4-17(5-7-21)15-31(24(34)16-33)10-11-32-22-8-9-23(32)14-20(13-22)18-2-1-3-19(12-18)25(30)35;3-2(4,5)1(6)7/h1-3,12,17,20-23,33H,4-11,13-16H2,(H2,30,35);(H,6,7)/t17?,20-,21?,22+,23-;
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| InChIKey |
JQQAOSZQPAJJFE-AHUOCZAASA-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