General Information of the Compound
| Compound ID |
CP0413579
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| Compound Name |
1-[4-benzoyl-8-(3-hydroxypyrrolidin-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 |
C27H31Cl2N3O3
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| Molecular Weight |
516.469
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| Canonical SMILES |
OC1CCN(C1)C1CCCC2C1N(CCN2C(=O)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C27H31Cl2N3O3/c28-21-10-9-18(15-22(21)29)16-25(34)32-14-13-31(27(35)19-5-2-1-3-6-19)24-8-4-7-23(26(24)32)30-12-11-20(33)17-30/h1-3,5-6,9-10,15,20,23-24,26,33H,4,7-8,11-14,16-17H2
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| InChIKey |
GYDBFCZWDBDGQW-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