General Information of the Compound
| Compound ID |
CP0923756
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| Compound Name |
1,4:3,6-dianhydro-2-O-[4-[(4-bromo-5-chloro-2-fluorophenyl)amino]-6-(methyloxy)quinazolin-7-y1]-5-O-methyl-L-iditol
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| Structure |
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| Formula |
C22H20BrClFN3O5
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| Molecular Weight |
540.773
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| Canonical SMILES |
COc1cc2c(Nc3cc(Cl)c(Br)cc3F)ncnc2cc1O[C@@H]1C[C@H]2OC[C@H](OC)[C@H]2O1
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| InChI |
InChI=1S/C22H20BrClFN3O5/c1-29-16-3-10-14(6-17(16)32-20-7-18-21(33-20)19(30-2)8-31-18)26-9-27-22(10)28-15-5-12(24)11(23)4-13(15)25/h3-6,9,18-21H,7-8H2,1-2H3,(H,26,27,28)/t18-,19+,20+,21+/m1/s1
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| InChIKey |
CXTBYZCZYIJFDG-ANULTFPQSA-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: PT01142, Vascular endothelial growth factor receptor 1
Protein ID: PT00864, Vascular endothelial growth factor receptor 2