General Information of the Compound
| Compound ID |
CP0924952
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| Compound Name |
4-(3-(2-(4-((E)-3-(2-((E)-2-Carboxyvinyl)phenyl)allyl)-2-methoxyphenoxy)ethyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C42H34N2O9S
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| Molecular Weight |
742.806
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| Canonical SMILES |
COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
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| InChI |
InChI=1S/C42H34N2O9S/c1-51-38-21-25(5-4-8-26-6-2-3-7-27(26)10-18-39(47)48)9-17-35(38)52-20-19-43-42(54)44-28-11-14-31(41(49)50)34(22-28)40-32-15-12-29(45)23-36(32)53-37-24-30(46)13-16-33(37)40/h2-4,6-18,21-24,45H,5,19-20H2,1H3,(H,47,48)(H,49,50)(H2,43,44,54)/b8-4+,18-10+
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| InChIKey |
NSYWWOIUBTUXFD-HGBXGJOCSA-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