General Information of the Compound
| Compound ID |
CP0155275
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| Compound Name |
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
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| Structure |
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| Formula |
C23H28N2OS
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| Molecular Weight |
380.557
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| Canonical SMILES |
O=C1C[C@@H]2CCN(Cc3nccs3)[C@@H]3CCC[C@H]([C@H]1Cc1ccccc1)[C@@H]23
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| InChI |
InChI=1S/C23H28N2OS/c26-21-14-17-9-11-25(15-22-24-10-12-27-22)20-8-4-7-18(23(17)20)19(21)13-16-5-2-1-3-6-16/h1-3,5-6,10,12,17-20,23H,4,7-9,11,13-15H2/t17-,18+,19+,20+,23+/m0/s1
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| InChIKey |
XFPPIXDIYHAFIC-AAGQGRHCSA-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