General Information of the Compound
| Compound ID |
CP0385272
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| Compound Name |
(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide
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| Structure |
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| Formula |
C22H29ClN2O2
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| Molecular Weight |
388.939
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| Canonical SMILES |
CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3C(=O)NCc2ccc(Cl)cc2)CC1=O
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| InChI |
InChI=1S/C22H29ClN2O2/c1-2-17-18-4-3-5-19-21(18)15(12-20(17)26)10-11-25(19)22(27)24-13-14-6-8-16(23)9-7-14/h6-9,15,17-19,21H,2-5,10-13H2,1H3,(H,24,27)/t15-,17+,18+,19+,21+/m0/s1
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| InChIKey |
WZTILDMVCBJWAY-PPVISPMTSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor