General Information of the Compound
| Compound ID |
CP0869481
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| Compound Name |
1,4:3,6-dianhydro-2-deoxy-2-fluoro-5-O-[4-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-6-(methyloxy)quinazolin-7-yl]-L-iditol
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| Structure |
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| Formula |
C26H29F2N5O4
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| Molecular Weight |
513.545
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| Canonical SMILES |
COc1cc2c(Nc3ccc(N4CCN(C)C(F)C4)cc3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
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| InChI |
InChI=1S/C26H29F2N5O4/c1-32-7-8-33(11-23(32)28)16-5-3-15(4-6-16)31-26-17-9-20(34-2)21(10-19(17)29-14-30-26)37-22-13-36-24-18(27)12-35-25(22)24/h3-6,9-10,14,18,22-25H,7-8,11-13H2,1-2H3,(H,29,30,31)/t18-,22-,23?,24+,25+/m0/s1
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| InChIKey |
XJJAPLKPKZLYTN-YLYRJVCHSA-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