General Information of the Compound
| Compound ID |
CP0900967
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| Compound Name |
1,4:3,6-dianhydro-2-O-[4-[(4-bromo-3-chlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-D-glucitol
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| Structure |
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| Formula |
C21H19BrClN3O5
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| Molecular Weight |
508.756
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
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| InChI |
InChI=1S/C21H19BrClN3O5/c1-28-16-5-11-14(6-17(16)31-18-8-30-19-15(27)7-29-20(18)19)24-9-25-21(11)26-10-2-3-12(22)13(23)4-10/h2-6,9,15,18-20,27H,7-8H2,1H3,(H,24,25,26)/t15-,18+,19+,20+/m0/s1
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| InChIKey |
ZEFUNPUAOZNDER-YGWPLHOASA-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