General Information of the Compound
| Compound ID |
CP0920908
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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-S-methyl-5-thio-L-iditol
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| Structure |
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| Formula |
C22H21BrClN3O4S
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| Molecular Weight |
538.851
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2SC
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| InChI |
InChI=1S/C22H21BrClN3O4S/c1-28-16-6-12-15(25-10-26-22(12)27-11-3-4-13(23)14(24)5-11)7-17(16)31-18-8-29-21-19(32-2)9-30-20(18)21/h3-7,10,18-21H,8-9H2,1-2H3,(H,25,26,27)/t18-,19-,20+,21+/m0/s1
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| InChIKey |
IBKXZCOYYLYZQJ-UWHLTILDSA-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