General Information of the Compound
| Compound ID |
CP0869183
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| Compound Name |
3-endo-(8-{2-[(2-cyanoacetyl)-(2,6-difluorobenzyl)amino]ethyl}-8-aza-bicyclo [3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H29F5N4O4
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| Molecular Weight |
580.554
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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)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H28F2N4O2.C2HF3O2/c27-23-5-2-6-24(28)22(23)16-31(25(33)9-10-29)11-12-32-20-7-8-21(32)15-19(14-20)17-3-1-4-18(13-17)26(30)34;3-2(4,5)1(6)7/h1-6,13,19-21H,7-9,11-12,14-16H2,(H2,30,34);(H,6,7)/t19-,20+,21-;
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| InChIKey |
YCSNOVCEPSXPPA-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