General Information of the Compound
| Compound ID |
CP0238701
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| Compound Name |
N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
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| Structure |
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| Formula |
C19H24FN9O
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| Molecular Weight |
413.461
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| Canonical SMILES |
CC(C)n1cnc2c(Nc3cnn(C)c3)nc(nc12)N1C[C@@H](F)[C@@H](C1)NC(=O)C=C
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| InChI |
InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
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| InChIKey |
IRMHXRHXLFRZFM-ZIAGYGMSSA-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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Protein ID: PT01068, Receptor tyrosine-protein kinase erbB-3