General Information of the Compound
| Compound ID |
CP0472986
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| Compound Name |
(2S)-2-amino-N-[(4R)-1-benzoyl-6-(naphthalen-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 |
C40H38F3N3O5
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| Molecular Weight |
697.754
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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(Cc3ccc4ccccc4c3)cc12
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| InChI |
InChI=1S/C38H37N3O3.C2HF3O2/c1-24-18-31(42)19-25(2)32(24)23-34(39)37(43)40-35-16-17-41(38(44)29-9-4-3-5-10-29)36-15-13-27(22-33(35)36)20-26-12-14-28-8-6-7-11-30(28)21-26;3-2(4,5)1(6)7/h3-15,18-19,21-22,34-35,42H,16-17,20,23,39H2,1-2H3,(H,40,43);(H,6,7)/t34-,35+;/m0./s1
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| InChIKey |
VULIIEAMIXSIKT-PFHIRXQESA-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