General Information of the Compound
| Compound ID |
CP0517548
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| Compound Name |
1,4:3,6-dianhydro-5-deoxy-5-({[4-[(4,5- dichloro-2-fluorophenyl)amino]-6- (methyloxy)quinazolin-7-yl]oxy}methyl)-2-O- methyl-D-glucitol
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| Structure |
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| Formula |
C23H22Cl2FN3O5
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| Molecular Weight |
510.349
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| Canonical SMILES |
CO[C@H]1CO[C@@H]2[C@H](COc3cc4ncnc(Nc5cc(Cl)c(Cl)cc5F)c4cc3OC)CO[C@H]12
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| InChI |
InChI=1S/C23H22Cl2FN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11-,20+,21-,22-/m1/s1
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| InChIKey |
KTBQYTJFMLOVMP-VNTFJFIFSA-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