General Information of the Compound
| Compound ID |
CP0451766
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| Compound Name |
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C31H32F3N3O5
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| Molecular Weight |
583.607
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc12
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| InChI |
InChI=1S/C29H31N3O3.C2HF3O2/c1-17-11-21(33)12-18(2)23(17)16-25(30)29(34)32-27-9-10-31-26-8-7-19(14-24(26)27)13-22-15-20-5-3-4-6-28(20)35-22;3-2(4,5)1(6)7/h3-8,11-12,14-15,25,27,31,33H,9-10,13,16,30H2,1-2H3,(H,32,34);(H,6,7)/t25-,27+;/m0./s1
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| InChIKey |
NIWXXUCAQCWSOE-JDAAGFJYSA-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