General Information of the Compound
| Compound ID |
CP0451771
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| Compound Name |
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-1-methylsulfonyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C33H35F3N4O6S
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| Molecular Weight |
672.726
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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(Cc3cnc4ccccc4c3)cc12)S(C)(=O)=O
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| InChI |
InChI=1S/C31H34N4O4S.C2HF3O2/c1-19-12-24(36)13-20(2)25(19)17-27(32)31(37)34-29-10-11-35(40(3,38)39)30-9-8-21(16-26(29)30)14-22-15-23-6-4-5-7-28(23)33-18-22;3-2(4,5)1(6)7/h4-9,12-13,15-16,18,27,29,36H,10-11,14,17,32H2,1-3H3,(H,34,37);(H,6,7)/t27-,29+;/m0./s1
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| InChIKey |
VPNKUJITOSCPPY-RGJHRIFYSA-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