General Information of the Compound
| Compound ID |
CP0429428
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| Compound Name |
ethyl 2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinolin-1-yl]acetate
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| Structure |
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| Formula |
C31H37N3O4
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| Molecular Weight |
515.654
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| Canonical SMILES |
CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc12
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| InChI |
InChI=1S/C31H37N3O4/c1-4-38-30(36)19-34-13-12-28(26-17-23(10-11-29(26)34)16-22-8-6-5-7-9-22)33-31(37)27(32)18-25-20(2)14-24(35)15-21(25)3/h5-11,14-15,17,27-28,35H,4,12-13,16,18-19,32H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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| InChIKey |
XOSIMDZXJZLUIP-WUFINQPMSA-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