General Information of the Compound
| Compound ID |
CP0482858
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| Compound Name |
(2S)-2-amino-N-[(4R)-6-(2,3-dihydro-1,4-benzodioxin-6-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 |
C32H36F3N3O8S
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| Molecular Weight |
679.714
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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(Cc3ccc4OCCOc4c3)cc12)S(C)(=O)=O
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| InChI |
InChI=1S/C30H35N3O6S.C2HF3O2/c1-18-12-22(34)13-19(2)23(18)17-25(31)30(35)32-26-8-9-33(40(3,36)37)27-6-4-20(15-24(26)27)14-21-5-7-28-29(16-21)39-11-10-38-28;3-2(4,5)1(6)7/h4-7,12-13,15-16,25-26,34H,8-11,14,17,31H2,1-3H3,(H,32,35);(H,6,7)/t25-,26+;/m0./s1
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| InChIKey |
RVUPMXHYNDJBJE-ZDGKEXRSSA-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