General Information of the Compound
| Compound ID |
CP0869171
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| Compound Name |
3-endo-(8-{2-[benzyl-(2-hydroxy-1-oxopropyl)amino]ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H34F3N3O5
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| Molecular Weight |
549.59
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| Canonical SMILES |
CC(O)C(=O)N(CCN1[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/C26H33N3O3.C2HF3O2/c1-18(30)26(32)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)25(27)31;3-2(4,5)1(6)7/h2-9,14,18,22-24,30H,10-13,15-17H2,1H3,(H2,27,31);(H,6,7)/t18?,22-,23+,24-;
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| InChIKey |
MMRXOEQFTJHHBF-QTIXCXGXSA-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