General Information of the Compound
| Compound ID |
CP0517549
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| Compound Name |
(3S,8aS)-3-({[4-[(4-bromo-3-chloro-2- fluorophenyl)amino]-6-(methyloxy)quinazolin- 7-yl]oxy}methyl)hexahydropyrrolo[1,2- a]pyrazin-1(2H)-one
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| Structure |
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| Formula |
C23H22BrClFN5O3
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| Molecular Weight |
550.816
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2C(=O)N1
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| InChI |
InChI=1S/C23H22BrClFN5O3/c1-33-18-7-13-16(27-11-28-22(13)30-15-5-4-14(24)20(25)21(15)26)8-19(18)34-10-12-9-31-6-2-3-17(31)23(32)29-12/h4-5,7-8,11-12,17H,2-3,6,9-10H2,1H3,(H,29,32)(H,27,28,30)/t12-,17-/m0/s1
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| InChIKey |
OEGXYNWEJSFYPO-SJCJKPOMSA-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