General Information of the Compound
| Compound ID |
CP0103991
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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-(piperazin-1-yl)phenyl)urea
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| Structure |
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| Formula |
C30H32F3N9O2
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| Molecular Weight |
607.641
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| Canonical SMILES |
FC(F)(F)Cn1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)N2CCNCC2)cc1)N1CC2CCC(C1)O2
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| InChI |
InChI=1S/C30H32F3N9O2/c31-30(32,33)18-42-28-25(15-35-42)27(41-16-23-9-10-24(17-41)44-23)38-26(39-28)19-1-3-20(4-2-19)36-29(43)37-21-5-7-22(8-6-21)40-13-11-34-12-14-40/h1-8,15,23-24,34H,9-14,16-18H2,(H2,36,37,43)
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| InChIKey |
NKBGMLOQTKRJCU-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