General Information of the Compound
| Compound ID |
CP0851291
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| Compound Name |
3-endo-(8-{3-[benzyl-(2,2-dimethylpropionyl)amino]propyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C31H40F3N3O4
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| Molecular Weight |
575.672
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| Canonical SMILES |
CC(C)(C)C(=O)N(CCCN1[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/C29H39N3O2.C2HF3O2/c1-29(2,3)28(34)31(20-21-9-5-4-6-10-21)15-8-16-32-25-13-14-26(32)19-24(18-25)22-11-7-12-23(17-22)27(30)33;3-2(4,5)1(6)7/h4-7,9-12,17,24-26H,8,13-16,18-20H2,1-3H3,(H2,30,33);(H,6,7)/t24-,25+,26-;
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| InChIKey |
NBHKZOGFPAJCPJ-ZWAFKBQBSA-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