General Information of the Compound
| Compound ID |
CP0430970
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| Compound Name |
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylsulfonyl-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 |
C33H39F3N4O6S
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| Molecular Weight |
676.758
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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(c2ccc(CN3CCc4ccccc4C3)cc12)S(C)(=O)=O
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| InChI |
InChI=1S/C31H38N4O4S.C2HF3O2/c1-20-14-25(36)15-21(2)26(20)17-28(32)31(37)33-29-11-13-35(40(3,38)39)30-9-8-22(16-27(29)30)18-34-12-10-23-6-4-5-7-24(23)19-34;3-2(4,5)1(6)7/h4-9,14-16,28-29,36H,10-13,17-19,32H2,1-3H3,(H,33,37);(H,6,7)/t28-,29+;/m0./s1
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| InChIKey |
KBFIJYGDFKHDRM-QBYKQQEBSA-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