General Information of the Compound
| Compound ID |
CP0059864
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| Compound Name |
MLS-0310259.0001
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| Structure |
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| Formula |
C21H20N2O4S2
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| Molecular Weight |
428.535
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| Canonical SMILES |
COc1ccc(\C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
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| InChI |
InChI=1S/C21H20N2O4S2/c1-27-17-10-4-14(5-11-17)13-18-20(26)23(21(28)29-18)12-2-3-19(25)22-15-6-8-16(24)9-7-15/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13+
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| InChIKey |
OERXBCCROVVZJG-QGOAFFKASA-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: PT03308, G-protein coupled receptor 35
Protein ID: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic