General Information of the Compound
| Compound ID |
CP0517550
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| Compound Name |
1,4:3,6-dianhydro-2-O-[4-[(4-bromo-3- chlorophenyl)amino]-6- (methyloxy)quinazolin-7-yl]-5-O- (difluoromethyl)-L-iditol
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| Structure |
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| Formula |
C22H19BrClF2N3O5
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| Molecular Weight |
558.763
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(F)F
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| InChI |
InChI=1S/C22H19BrClF2N3O5/c1-30-15-5-11-14(27-9-28-21(11)29-10-2-3-12(23)13(24)4-10)6-16(15)33-17-7-31-20-18(34-22(25)26)8-32-19(17)20/h2-6,9,17-20,22H,7-8H2,1H3,(H,27,28,29)/t17-,18-,19+,20+/m0/s1
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| InChIKey |
XHBINYIIFGVWSM-VNTMZGSJSA-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