General Information of the Compound
| Compound ID |
CP0869480
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| Compound Name |
1,4:3,6-dianhydro-5-O-[4-[(4-bromo-3-chlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-2-deoxy-2-[(methylsulfonyl)amino]-L-iditol
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| Structure |
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| Formula |
C22H22BrClN4O6S
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| Molecular Weight |
585.864
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NS(C)(=O)=O
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| InChI |
InChI=1S/C22H22BrClN4O6S/c1-31-17-6-12-15(25-10-26-22(12)27-11-3-4-13(23)14(24)5-11)7-18(17)34-19-9-33-20-16(8-32-21(19)20)28-35(2,29)30/h3-7,10,16,19-21,28H,8-9H2,1-2H3,(H,25,26,27)/t16-,19+,20+,21+/m0/s1
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| InChIKey |
DUNQTRHEGUIEHU-LLUDDFSJSA-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