General Information of the Compound
Compound ID |
CP0954062
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Compound Name |
Adamantane-1-carboxylic acid {1-[4-(4-isopropyl-piperazin-1-yl)-butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-amide
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Structure |
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Formula |
C27H41N7O
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Molecular Weight |
479.673
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Canonical SMILES |
CC(C)N1CCN(CCCCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1
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InChI |
InChI=1S/C27H41N7O/c1-19(2)33-9-7-32(8-10-33)5-3-4-6-34-25-23(17-30-34)24(28-18-29-25)31-26(35)27-14-20-11-21(15-27)13-22(12-20)16-27/h17-22H,3-16H2,1-2H3,(H,28,29,31,35)
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InChIKey |
QEPCDXYTZYXFBD-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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