General Information of the Compound
| Compound ID |
CP0549513
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| Compound Name |
(E)-N,N-diethyl-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enamide
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| Formula |
C28H37N7O
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| Molecular Weight |
487.652
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| Canonical SMILES |
CCN(CC)C(=O)\C=C\CN1CCc2cc(Nc3ncc(C)c(n3)-c3cnn(c3)C(C)C)ccc2C1
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| InChI |
InChI=1S/C28H37N7O/c1-6-34(7-2)26(36)9-8-13-33-14-12-22-15-25(11-10-23(22)18-33)31-28-29-16-21(5)27(32-28)24-17-30-35(19-24)20(3)4/h8-11,15-17,19-20H,6-7,12-14,18H2,1-5H3,(H,29,31,32)/b9-8+
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| InChIKey |
LEJYYBYZPRLYLD-CMDGGOBGSA-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: PT04886, Tyrosine-protein kinase JAK2
Protein ID: PT01214, Tyrosine-protein kinase JAK2