General Information of the Compound
| Compound ID |
CP0866161
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| Compound Name |
3-endo-(8-{3-[benzyl-(2-hydroxy-2-methylpropionyl)amino]-propyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C30H38F3N3O5
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| Molecular Weight |
577.644
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| Canonical SMILES |
CC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C28H37N3O3.C2HF3O2/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32;3-2(4,5)1(6)7/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32);(H,6,7)/t23-,24+,25-;
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| InChIKey |
LMWABJMDSZKVJZ-KOGMSPGUSA-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