General Information of the Compound
| Compound ID |
CP0868563
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| Compound Name |
endo-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(3-(2-(2-(2-(3-((9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoyl)-1H-indazol-1-yl)ethoxy)ethoxy)ethyl)thioureido)benzoic acid
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| Formula |
C44H46N6O8S
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| Molecular Weight |
818.953
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| Canonical SMILES |
CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
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| InChI |
InChI=1S/C44H46N6O8S/c1-49-28-5-4-6-29(49)22-27(21-28)46-42(53)41-33-7-2-3-8-37(33)50(48-41)16-18-57-20-19-56-17-15-45-44(59)47-26-9-12-32(36(23-26)43(54)55)40-34-13-10-30(51)24-38(34)58-39-25-31(52)11-14-35(39)40/h2-3,7-14,23-25,27-29,51H,4-6,15-22H2,1H3,(H,46,53)(H,54,55)(H2,45,47,59)/t27-,28-,29+
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| InChIKey |
MYXOSHHXRWCJCA-HNJRQWSBSA-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