General Information of the Compound
| Compound ID |
CP0416998
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| Compound Name |
(2S)-2-amino-N-[[5-benzyl-2-(trifluoromethoxy)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C28H28F6N2O5
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| Molecular Weight |
586.529
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OC(F)(F)F
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| InChI |
InChI=1S/C26H27F3N2O3.C2HF3O2/c1-16-10-21(32)11-17(2)22(16)14-23(30)25(33)31-15-20-13-19(12-18-6-4-3-5-7-18)8-9-24(20)34-26(27,28)29;3-2(4,5)1(6)7/h3-11,13,23,32H,12,14-15,30H2,1-2H3,(H,31,33);(H,6,7)/t23-;/m0./s1
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| InChIKey |
SQADAABLXKLHPY-BQAIUKQQSA-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