General Information of the Compound
| Compound ID |
CP0412222
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| Compound Name |
(2S)-2-amino-N-[[5-benzyl-2-(ethylamino)phenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C29H34F3N3O4
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| Molecular Weight |
545.602
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| Canonical SMILES |
OC(=O)C(F)(F)F.CCNc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
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| InChI |
InChI=1S/C27H33N3O2.C2HF3O2/c1-4-29-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-30-27(32)25(28)16-24-18(2)12-23(31)13-19(24)3;3-2(4,5)1(6)7/h5-13,15,25,29,31H,4,14,16-17,28H2,1-3H3,(H,30,32);(H,6,7)/t25-;/m0./s1
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| InChIKey |
NNPYKOUQBYDERN-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