General Information of the Compound
| Compound ID |
CP0851293
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| Compound Name |
3-endo-(8-{2-[(2-tert-butoxyacetyl)-(2,6-difluorobenzyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
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| Formula |
C31H38F5N3O5
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| Molecular Weight |
627.651
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| Canonical SMILES |
CC(C)(C)OCC(=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/C29H37F2N3O3.C2HF3O2/c1-29(2,3)37-18-27(35)33(17-24-25(30)8-5-9-26(24)31)12-13-34-22-10-11-23(34)16-21(15-22)19-6-4-7-20(14-19)28(32)36;3-2(4,5)1(6)7/h4-9,14,21-23H,10-13,15-18H2,1-3H3,(H2,32,36);(H,6,7)/t21-,22+,23-;
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| InChIKey |
MIMPOEDAZMOBNT-JCNHLJMTSA-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