General Information of the Compound
| Compound ID |
CP0447294
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| Compound Name |
(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-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 |
C31H34F3N3O6
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| Molecular Weight |
601.622
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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(Cc3ccc4OCCOc4c3)cc12
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| InChI |
InChI=1S/C29H33N3O4.C2HF3O2/c1-17-11-21(33)12-18(2)22(17)16-24(30)29(34)32-26-7-8-31-25-5-3-19(14-23(25)26)13-20-4-6-27-28(15-20)36-10-9-35-27;3-2(4,5)1(6)7/h3-6,11-12,14-15,24,26,31,33H,7-10,13,16,30H2,1-2H3,(H,32,34);(H,6,7)/t24-,26+;/m0./s1
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| InChIKey |
YKMZBPXSBYUTBW-ZFGDHOEWSA-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