General Information of the Compound
| Compound ID |
CP0466326
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| Compound Name |
methyl (E)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
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| Formula |
C25H30N6O2
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| Molecular Weight |
446.555
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| Canonical SMILES |
COC(=O)\C=C\CN1CCc2ccc(Nc3ncc(C)c(n3)-c3cnn(c3)C(C)C)cc2C1
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| InChI |
InChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-19-9-11-30(15-20(19)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+
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| InChIKey |
RGFFTJCASGWMLO-AATRIKPKSA-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: PT01204, Receptor-type tyrosine-protein kinase FLT3
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Protein ID: PT04886, Tyrosine-protein kinase JAK2