General Information of the Compound
| Compound ID |
CP0922091
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| Compound Name |
2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(3-(2-(2-(2-(1-methyl-3-((endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylcarbamoyl)-1H-indazol-7-yloxy)ethoxy)ethoxy)ethyl)thioureido)benzoic acid
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| Formula |
C45H48N6O9S
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| Molecular Weight |
848.979
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| Canonical SMILES |
CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3c(OCCOCCOCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cccc13)C2
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| InChI |
InChI=1S/C45H48N6O9S/c1-50-28-5-3-6-29(50)22-27(21-28)47-43(54)41-35-7-4-8-37(42(35)51(2)49-41)59-20-19-58-18-17-57-16-15-46-45(61)48-26-9-12-32(36(23-26)44(55)56)40-33-13-10-30(52)24-38(33)60-39-25-31(53)11-14-34(39)40/h4,7-14,23-25,27-29,52H,3,5-6,15-22H2,1-2H3,(H,47,54)(H,55,56)(H2,46,48,61)/t27-,28+,29-
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| InChIKey |
KMQUSSWWYBEKHN-PKQPGRETSA-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