General Information of the Compound
| Compound ID |
CP0846071
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| Compound Name |
(6aR)-2-((R)-2-amino-2-carboxyethylthio)-10,11-dihydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium dihydrochloride
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| Structure |
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| Formula |
C20H24Cl2N2O4S
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| Molecular Weight |
459.395
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| Canonical SMILES |
CN1CCc2cc(SC[C@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
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| InChI |
InChI=1S/C20H22N2O4S.2ClH/c1-22-5-4-11-6-12(27-9-14(21)20(25)26)8-13-17(11)15(22)7-10-2-3-16(23)19(24)18(10)13;;/h2-3,6,8,14-15,23-24H,4-5,7,9,21H2,1H3,(H,25,26);2*1H/t14-,15+;;/m0../s1
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| InChIKey |
NMDBCNQDKLIISO-FZMMWMHASA-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