General Information of the Compound
| Compound ID |
CP0533065
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| Compound Name |
Isoxazole derivative, 11b
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| Structure |
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| Formula |
C42H35Cl3N2O3
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| Molecular Weight |
722.112
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| Canonical SMILES |
CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1)-c1c(Cl)cccc1Cl
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| InChI |
InChI=1S/C42H35Cl3N2O3/c1-28(2)41-35(40(46-50-41)39-36(43)17-10-18-37(39)44)27-49-34-22-21-32(38(45)24-34)20-19-29-15-9-16-33(23-29)42(48)47(25-30-11-5-3-6-12-30)26-31-13-7-4-8-14-31/h3-24,28H,25-27H2,1-2H3/b20-19+
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| InChIKey |
WKVXRXCNQNNVCW-FMQUCBEESA-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