General Information of the Compound
| Compound ID |
CP0915437
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| Compound Name |
3-endo-(8-{2-[benzyl-(2-cyanoacetyl)amino]ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H31F3N4O4
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| Molecular Weight |
544.574
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| Canonical SMILES |
N#CCC(=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/C26H30N4O2.C2HF3O2/c27-12-11-25(31)29(18-19-5-2-1-3-6-19)13-14-30-23-9-10-24(30)17-22(16-23)20-7-4-8-21(15-20)26(28)32;3-2(4,5)1(6)7/h1-8,15,22-24H,9-11,13-14,16-18H2,(H2,28,32);(H,6,7)/t22-,23+,24-;
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| InChIKey |
CGRIXJAXUQBZRP-MGJLCPRGSA-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