General Information of the Compound
| Compound ID |
CP0924137
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| Compound Name |
2-(acetylamino)-1,4:3,6-dianhydro-5-O-[4-[(4-bromo-3-chlorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-2-deoxy-L-iditol
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| Structure |
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| Formula |
C23H22BrClN4O5
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| Molecular Weight |
549.809
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(C)=O
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| InChI |
InChI=1S/C23H22BrClN4O5/c1-11(30)28-17-8-32-22-20(9-33-21(17)22)34-19-7-16-13(6-18(19)31-2)23(27-10-26-16)29-12-3-4-14(24)15(25)5-12/h3-7,10,17,20-22H,8-9H2,1-2H3,(H,28,30)(H,26,27,29)/t17-,20-,21+,22+/m0/s1
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| InChIKey |
QEGLEPAPQKOMLB-GUGJDKNPSA-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