General Information of the Compound
| Compound ID |
CP0849802
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| Compound Name |
(S)-1-((5-Benzyl-2-ethoxybenzyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-aminium Trifluoroacetate
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| Structure |
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| Formula |
C29H33F3N2O5
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| Molecular Weight |
546.586
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| Canonical SMILES |
CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H32N2O3.C2HF3O2/c1-4-32-26-11-10-21(14-20-8-6-5-7-9-20)15-22(26)17-29-27(31)25(28)16-24-18(2)12-23(30)13-19(24)3;3-2(4,5)1(6)7/h5-13,15,25,30H,4,14,16-17,28H2,1-3H3,(H,29,31);(H,6,7)/t25-;/m0./s1
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| InChIKey |
NULXATSSMPKLTD-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