General Information of the Compound
| Compound ID |
CP0871120
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| Compound Name |
3-endo-(8-{2-[cyclobutylmethyl-(2-hydroxyacetyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C25H34F3N3O5
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| Molecular Weight |
513.557
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCC2)C(=O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C23H33N3O3.C2HF3O2/c24-23(29)18-6-2-5-17(11-18)19-12-20-7-8-21(13-19)26(20)10-9-25(22(28)15-27)14-16-3-1-4-16;3-2(4,5)1(6)7/h2,5-6,11,16,19-21,27H,1,3-4,7-10,12-15H2,(H2,24,29);(H,6,7)/t19-,20+,21-;
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| InChIKey |
FLWWHSWOYMNWOW-RMRMZDFSSA-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