General Information of the Compound
| Compound ID |
CP0847248
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| Compound Name |
3-endo-(8-{2-[(4-fluorobenzyl)-(2-hydroxyacetyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C27H31F4N3O5
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| Molecular Weight |
553.553
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccc(F)cc2)C(=O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H30FN3O3.C2HF3O2/c26-21-6-4-17(5-7-21)15-28(24(31)16-30)10-11-29-22-8-9-23(29)14-20(13-22)18-2-1-3-19(12-18)25(27)32;3-2(4,5)1(6)7/h1-7,12,20,22-23,30H,8-11,13-16H2,(H2,27,32);(H,6,7)/t20-,22+,23-;
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| InChIKey |
XCHOQWNIURHOFS-XWFSNYJISA-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