General Information of the Compound
| Compound ID |
CP0436371
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| Compound Name |
2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
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| Structure |
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| Formula |
C24H31N3O6S
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| Molecular Weight |
489.594
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| Canonical SMILES |
CN(C)S(=O)(=O)c1cc2OCOc2cc1CC(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
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| InChI |
InChI=1S/C24H31N3O6S/c1-25(2)34(30,31)23-13-22-21(32-16-33-22)11-18(23)12-24(29)26(3)20(17-7-5-4-6-8-17)15-27-10-9-19(28)14-27/h4-8,11,13,19-20,28H,9-10,12,14-16H2,1-3H3/t19-,20+/m0/s1
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| InChIKey |
QHBZVLDXKCSSNW-VQTJNVASSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor