General Information of the Compound
| Compound ID |
CP0124049
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| Compound Name |
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea
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| Structure |
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| Formula |
C31H34F3N9O2
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| Molecular Weight |
621.668
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| Canonical SMILES |
CN1CCN(CC1)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
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| InChI |
InChI=1S/C31H34F3N9O2/c1-40-12-14-41(15-13-40)23-8-6-22(7-9-23)37-30(44)36-21-4-2-20(3-5-21)27-38-28(42-17-24-10-11-25(18-42)45-24)26-16-35-43(29(26)39-27)19-31(32,33)34/h2-9,16,24-25H,10-15,17-19H2,1H3,(H2,36,37,44)
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| InChIKey |
IZEKUGZAKDZVTI-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