General Information of the Compound
Compound ID |
CP0451779
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Compound Name |
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-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 |
C38H36F3N3O6
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Molecular Weight |
687.715
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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)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc12
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InChI |
InChI=1S/C36H35N3O4.C2HF3O2/c1-22-16-27(40)17-23(2)29(22)21-31(37)35(41)38-32-14-15-39(36(42)25-8-4-3-5-9-25)33-13-12-24(19-30(32)33)18-28-20-26-10-6-7-11-34(26)43-28;3-2(4,5)1(6)7/h3-13,16-17,19-20,31-32,40H,14-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t31-,32+;/m0./s1
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InChIKey |
BZFBFEOBEMVLFS-XJEPUKKESA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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