General Information of the Compound
| Compound ID |
CP0517446
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| Compound Name |
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
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| Structure |
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| Formula |
C28H27F3N2O3
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| Molecular Weight |
496.529
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| Canonical SMILES |
COc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)\C=C\c5ccc(cc5)C(F)(F)F)[C@@H]5Oc1c2[C@]45CCN3C
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| InChI |
InChI=1S/C28H27F3N2O3/c1-33-14-13-27-19-9-10-20(32-23(34)12-5-16-3-7-18(8-4-16)28(29,30)31)26(27)36-25-22(35-2)11-6-17(24(25)27)15-21(19)33/h3-12,19-21,26H,13-15H2,1-2H3,(H,32,34)/b12-5+/t19-,20+,21+,26-,27-/m0/s1
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| InChIKey |
IXJVEHYKTSIFNX-FIHBIKDHSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor