General Information of the Compound
| Compound ID |
CP0887567
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| Compound Name |
triethylamine hemi(2-((1E,3E,5E)-5-(3-(6-(4-(2-(4-(3-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)propyl)phenoxy)acetamido)butylamino)-6-oxohexyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indolin-2-ylidene)penta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate)
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| Structure |
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| Formula |
C73H103N13O16S4
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| Molecular Weight |
1546.97
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| Canonical SMILES |
CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC
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| InChI |
InChI=1S/C61H73N11O16S4.2C6H15N/c1-60(2)47-38-44(91(81,82)83)25-27-49(47)69(32-14-36-89(75,76)77)52(60)18-6-4-7-19-53-61(3,48-39-45(92(84,85)86)26-28-50(48)70(53)33-15-37-90(78,79)80)29-9-5-8-20-54(73)63-30-10-11-31-64-55(74)41-88-43-23-21-42(22-24-43)16-12-34-71-57-46(40-65-71)58-66-56(51-17-13-35-87-51)68-72(58)59(62)67-57;2*1-4-7(5-2)6-3/h4,6-7,13,17-19,21-28,35,38-40H,5,8-12,14-16,20,29-34,36-37,41H2,1-3H3,(H7-,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84,85,86);2*4-6H2,1-3H3
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| InChIKey |
LDQYBMCLGIMJIB-UHFFFAOYSA-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