General Information of the Compound
| Compound ID |
CP0411823
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| Compound Name |
1-(4-benzoyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
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| Structure |
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| Formula |
C27H31Cl2N3O2
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| Molecular Weight |
500.47
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| Canonical SMILES |
Clc1ccc(CC(=O)N2CCN(C3CCCC(C23)N2CCCC2)C(=O)c2ccccc2)cc1Cl
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| InChI |
InChI=1S/C27H31Cl2N3O2/c28-21-12-11-19(17-22(21)29)18-25(33)32-16-15-31(27(34)20-7-2-1-3-8-20)24-10-6-9-23(26(24)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,23-24,26H,4-6,9-10,13-16,18H2
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| InChIKey |
CPAFHNAQSDUSBQ-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