General Information of the Compound
| Compound ID |
CP0411620
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| Compound Name |
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-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 |
C27H25F3N2O3
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| Molecular Weight |
482.502
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| Canonical SMILES |
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@H]4NC(=O)\C=C\c1ccc(cc1)C(F)(F)F)ccc5O
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| InChI |
InChI=1S/C27H25F3N2O3/c1-32-13-12-26-18-8-9-19(25(26)35-24-21(33)10-5-16(23(24)26)14-20(18)32)31-22(34)11-4-15-2-6-17(7-3-15)27(28,29)30/h2-11,18-20,25,33H,12-14H2,1H3,(H,31,34)/b11-4+/t18-,19+,20+,25-,26-/m0/s1
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| InChIKey |
JYYKOIOZVZRBIF-YCGWHSRDSA-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