General Information of the Compound
| Compound ID |
CP0848456
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| Compound Name |
(3S,8aS)-3-({[4-[(3,4-dichloro-2-fluorophenyl)amino]-6-(methyloxy)quinazolin-7-yl]oxy}methyl)-2-methylhexahydropyrrolo[1,2-a]pyrazin-1(2H)-one
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| Structure |
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| Formula |
C24H24Cl2FN5O3
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| Molecular Weight |
520.392
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| Canonical SMILES |
COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2C(=O)N1C
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| InChI |
InChI=1S/C24H24Cl2FN5O3/c1-31-13(10-32-7-3-4-18(32)24(31)33)11-35-20-9-17-14(8-19(20)34-2)23(29-12-28-17)30-16-6-5-15(25)21(26)22(16)27/h5-6,8-9,12-13,18H,3-4,7,10-11H2,1-2H3,(H,28,29,30)/t13-,18-/m0/s1
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| InChIKey |
RPLCLUCJTHAIOW-UGSOOPFHSA-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