General Information of the Compound
| Compound ID |
CP0860430
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| Compound Name |
2-(3,4-Dichlorophenyl)-1-{(4aRS,8SR,8aSR)-4-[(pyridin-3-yl)-methyl]-8-[(3SR)-3-hydroxypyrrolidin-1-yl]-perhydrochinoxalin-1-yl}ethan-1-one
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| Structure |
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| Formula |
C26H32Cl2N4O2
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| Molecular Weight |
503.474
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| Canonical SMILES |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccnc2)C2CCCC(N3CCC(O)C3)C21
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| InChI |
InChI=1S/C26H32Cl2N4O2/c27-21-7-6-18(13-22(21)28)14-25(34)32-12-11-31(16-19-3-2-9-29-15-19)24-5-1-4-23(26(24)32)30-10-8-20(33)17-30/h2-3,6-7,9,13,15,20,23-24,26,33H,1,4-5,8,10-12,14,16-17H2
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| InChIKey |
CFCHIEDCTWPVCJ-UHFFFAOYSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor