General Information of the Compound
| Compound ID |
CP0868526
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| Compound Name |
endo-2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-(3-(3-(3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoyl)-1H-indazol-1-yl)propyl)thioureido)benzoic acid
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| Formula |
C41H40N6O6S
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| Molecular Weight |
744.874
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| Canonical SMILES |
CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
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| InChI |
InChI=1S/C41H40N6O6S/c1-46-25-6-4-7-26(46)19-24(18-25)43-39(50)38-30-8-2-3-9-34(30)47(45-38)17-5-16-42-41(54)44-23-10-13-29(33(20-23)40(51)52)37-31-14-11-27(48)21-35(31)53-36-22-28(49)12-15-32(36)37/h2-3,8-15,20-22,24-26,48H,4-7,16-19H2,1H3,(H,43,50)(H,51,52)(H2,42,44,54)/t24-,25-,26+
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| InChIKey |
SDFVJNYZXNDMQD-PBROBROCSA-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