General Information of the Compound
| Compound ID |
CP0416997
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| Compound Name |
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C27H29F3N2O4
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| Molecular Weight |
502.533
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1
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| InChI |
InChI=1S/C25H28N2O2.C2HF3O2/c1-17-11-22(28)12-18(2)23(17)15-24(26)25(29)27-16-21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;3-2(4,5)1(6)7/h3-12,14,24,28H,13,15-16,26H2,1-2H3,(H,27,29);(H,6,7)/t24-;/m0./s1
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| InChIKey |
LPKOOUYKBOKXFZ-JIDHJSLPSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor