General Information of the Compound
| Compound ID |
CP0463554
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| Compound Name |
1-[4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]propan-1-one
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| Structure |
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| Formula |
C23H31Cl2N3O2
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| Molecular Weight |
452.426
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| Canonical SMILES |
CCC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C23H31Cl2N3O2/c1-2-21(29)27-12-13-28(22(30)15-16-8-9-17(24)18(25)14-16)23-19(6-5-7-20(23)27)26-10-3-4-11-26/h8-9,14,19-20,23H,2-7,10-13,15H2,1H3
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| InChIKey |
VEGAAHPOHDZSNL-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