General Information of the Compound
| Compound ID |
CP0482883
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| Compound Name |
(2S)-2-amino-N-[(4R)-1-benzoyl-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 |
C39H41F3N4O5
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| Molecular Weight |
702.774
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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)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc12
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| InChI |
InChI=1S/C37H40N4O3.C2HF3O2/c1-24-18-30(42)19-25(2)31(24)21-33(38)36(43)39-34-15-17-41(37(44)28-9-4-3-5-10-28)35-13-12-26(20-32(34)35)22-40-16-14-27-8-6-7-11-29(27)23-40;3-2(4,5)1(6)7/h3-13,18-20,33-34,42H,14-17,21-23,38H2,1-2H3,(H,39,43);(H,6,7)/t33-,34+;/m0./s1
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| InChIKey |
PUTXFJYSTPWNPG-XCVPDAMTSA-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