General Information of the Compound
| Compound ID |
CP0430965
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| Compound Name |
(2S)-2-amino-N-[(4R)-1-(cyclopropanecarbonyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-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 |
C36H41F3N4O5
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| Molecular Weight |
666.741
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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(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc12
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| InChI |
InChI=1S/C34H40N4O3.C2HF3O2/c1-21-15-27(39)16-22(2)28(21)18-30(35)33(40)36-31-12-14-38(34(41)25-8-9-25)32-10-7-23(17-29(31)32)19-37-13-11-24-5-3-4-6-26(24)20-37;3-2(4,5)1(6)7/h3-7,10,15-17,25,30-31,39H,8-9,11-14,18-20,35H2,1-2H3,(H,36,40);(H,6,7)/t30-,31+;/m0./s1
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| InChIKey |
UBWVEHUYLMEIJC-LBYXUWKHSA-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