General Information of the Compound
| Compound ID |
CP0435319
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| Compound Name |
4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-ethylpyrrole-2-carbonitrile
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| Structure |
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| Formula |
C29H25FN8O2
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| Molecular Weight |
536.571
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| Canonical SMILES |
CCn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cc1C#N
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| InChI |
InChI=1S/C29H25FN8O2/c1-2-37-14-19(12-20(37)13-31)33-29-35-26(34-28(32)36-29)21-4-3-5-24(22(21)15-39)38-9-8-17-10-18(16-6-7-16)11-23(30)25(17)27(38)40/h3-5,8-12,14,16,39H,2,6-7,15H2,1H3,(H3,32,33,34,35,36)
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| InChIKey |
YRDMGLSTJWMOGG-UHFFFAOYSA-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