General Information of the Compound
| Compound ID |
CP0906009
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| Compound Name |
sodium 4-(2-(2-(3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl)vinyl)-2-(4-(5-(4-(2-methoxyphenyl)piperazin-1-yl)pentylcarbamoyl)phenylthio)cyclohex-2-enylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate chloride
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| Structure |
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| Formula |
C61H76ClN5Na2O8S3
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| Molecular Weight |
1184.94
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc(SC3=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)cc2)CC1.[Cl-].[Na+].[Na+]
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| InChI |
InChI=1S/C61H77N5O8S3.ClH.2Na/c1-60(2)50-22-7-9-24-52(50)65(38-15-17-44-76(68,69)70)56(60)34-30-46-20-19-21-47(31-35-57-61(3,4)51-23-8-10-25-53(51)66(57)39-16-18-45-77(71,72)73)58(46)75-49-32-28-48(29-33-49)59(67)62-36-13-6-14-37-63-40-42-64(43-41-63)54-26-11-12-27-55(54)74-5;;;/h7-12,22-35H,6,13-21,36-45H2,1-5H3,(H2-,62,67,68,69,70,71,72,73);1H;;/q;;2*+1/p-2
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| InChIKey |
WWKFIOYNTKFHMX-UHFFFAOYSA-L
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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