General Information of the Compound
| Compound ID |
CP0489973
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| Compound Name |
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-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 |
C32H34F3N3O7S
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| Molecular Weight |
661.699
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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(Cc3cc4ccccc4o3)cc12)S(C)(=O)=O
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| InChI |
InChI=1S/C30H33N3O5S.C2HF3O2/c1-18-12-22(34)13-19(2)24(18)17-26(31)30(35)32-27-10-11-33(39(3,36)37)28-9-8-20(15-25(27)28)14-23-16-21-6-4-5-7-29(21)38-23;3-2(4,5)1(6)7/h4-9,12-13,15-16,26-27,34H,10-11,14,17,31H2,1-3H3,(H,32,35);(H,6,7)/t26-,27+;/m0./s1
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| InChIKey |
FBHHVOGHYMRVBB-MFHXMFJOSA-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