General Information of the Compound
| Compound ID |
CP0447075
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| Compound Name |
(2S)-N-[(4R)-1-acetyl-6-(1-benzofuran-2-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C33H34F3N3O6
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| Molecular Weight |
625.644
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| Canonical SMILES |
OC(=O)C(F)(F)F.CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cc4ccccc4o3)ccc12
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| InChI |
InChI=1S/C31H33N3O4.C2HF3O2/c1-18-12-23(36)13-19(2)25(18)17-27(32)31(37)33-28-10-11-34(20(3)35)29-9-8-21(15-26(28)29)14-24-16-22-6-4-5-7-30(22)38-24;3-2(4,5)1(6)7/h4-9,12-13,15-16,27-28,36H,10-11,14,17,32H2,1-3H3,(H,33,37);(H,6,7)/t27-,28+;/m0./s1
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| InChIKey |
UXSXCPOKPQVIQX-DUZWKJOOSA-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