General Information of the Compound
| Compound ID |
CP0447074
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| Compound Name |
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C36H37F3N4O5
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| Molecular Weight |
662.709
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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]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc12
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| InChI |
InChI=1S/C34H36N4O3.C2HF3O2/c1-20-13-26(39)14-21(2)27(20)18-29(35)33(40)37-31-11-12-38(34(41)24-8-9-24)32-10-7-22(17-28(31)32)15-23-16-25-5-3-4-6-30(25)36-19-23;3-2(4,5)1(6)7/h3-7,10,13-14,16-17,19,24,29,31,39H,8-9,11-12,15,18,35H2,1-2H3,(H,37,40);(H,6,7)/t29-,31+;/m0./s1
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| InChIKey |
SAXBSCKNEMJORC-GEEUVROYSA-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