General Information of the Compound
| Compound ID |
CP0930213
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| Compound Name |
1,4:3,6-dianhydro-5-O-[4-[(3-chloro-2-fluorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]-2-deoxy-2-fluoro-L-iditol
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| Structure |
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| Formula |
C21H18ClF2N3O4
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| Molecular Weight |
449.841
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| Canonical SMILES |
COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2F
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| InChI |
InChI=1S/C21H18ClF2N3O4/c1-28-15-5-10-14(6-16(15)31-17-8-30-19-12(23)7-29-20(17)19)25-9-26-21(10)27-13-4-2-3-11(22)18(13)24/h2-6,9,12,17,19-20H,7-8H2,1H3,(H,25,26,27)/t12-,17-,19+,20+/m0/s1
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| InChIKey |
GBVHHGINCYVVRZ-TVJWEXTRSA-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