General Information of the Compound
| Compound ID |
CP0487722
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| Compound Name |
US9796704, Entry 194
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| Structure |
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| Formula |
C22H23Cl2N3O7
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| Molecular Weight |
512.346
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| Canonical SMILES |
CO[C@@H]1O[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
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| InChI |
InChI=1S/C22H23Cl2N3O7/c1-31-15-6-11-14(25-9-26-21(11)27-10-3-4-12(23)13(24)5-10)7-16(15)33-8-17-18(28)19(29)20(30)22(32-2)34-17/h3-7,9,17-20,22,28-30H,8H2,1-2H3,(H,25,26,27)/t17-,18-,19+,20-,22+/m0/s1
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| InChIKey |
JFXUNTVGMAFDCX-SXFAUFNYSA-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
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT00864, Vascular endothelial growth factor receptor 2