General Information of the Compound
| Compound ID |
CP0411824
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| Compound Name |
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-5-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
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| Structure |
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| Formula |
C22H29Cl2N3O4
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| Molecular Weight |
470.397
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| Canonical SMILES |
COC(=O)N1CCN(C2C(CCCC12)N1CCC(O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C22H29Cl2N3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-16(23)17(24)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3
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| InChIKey |
BEWAPTMRQKYOSC-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