General Information of the Compound
| Compound ID |
CP0869482
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| Compound Name |
1,4:3,6-dianhydro-2-deoxy-5-O-[4-{[2,3-dichloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-6-(methyloxy)quinazolin-7-yl]-2-fluoro-L-iditol
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| Structure |
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| Formula |
C26H28Cl2FN5O4
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| Molecular Weight |
564.445
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| Canonical SMILES |
COc1cc2c(Nc3ccc(N4CCN(C)CC4)c(Cl)c3Cl)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
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| InChI |
InChI=1S/C26H28Cl2FN5O4/c1-33-5-7-34(8-6-33)18-4-3-16(22(27)23(18)28)32-26-14-9-19(35-2)20(10-17(14)30-13-31-26)38-21-12-37-24-15(29)11-36-25(21)24/h3-4,9-10,13,15,21,24-25H,5-8,11-12H2,1-2H3,(H,30,31,32)/t15-,21-,24+,25+/m0/s1
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| InChIKey |
PZRQHOBLMLLAAY-PBNWQPSRSA-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