General Information of the Compound
| Compound ID |
CP0402374
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| Compound Name |
(2S)-2-amino-N-[(5-benzyl-2-methylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C28H31F3N2O4
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| Molecular Weight |
516.56
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
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| InChI |
InChI=1S/C26H30N2O2.C2HF3O2/c1-17-9-10-21(13-20-7-5-4-6-8-20)14-22(17)16-28-26(30)25(27)15-24-18(2)11-23(29)12-19(24)3;3-2(4,5)1(6)7/h4-12,14,25,29H,13,15-16,27H2,1-3H3,(H,28,30);(H,6,7)/t25-;/m0./s1
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| InChIKey |
IOWCRAWFIHSKIQ-UQIIZPHYSA-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