General Information of the Compound
| Compound ID |
CP0931081
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| Compound Name |
(R)-1-(3-(4-Amino-3-(3-chloro-4-((3-(methylsulfonyl)benzyl)oxy)-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
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| Structure |
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| Formula |
C27H27ClN6O4S
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| Molecular Weight |
567.071
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| Canonical SMILES |
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(S(C)(=O)=O)c4)c(Cl)c3)c3c(N)ncnc32)C1
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| InChI |
InChI=1S/C27H27ClN6O4S/c1-3-23(35)33-11-5-7-19(14-33)34-27-24(26(29)30-16-31-27)25(32-34)18-9-10-22(21(28)13-18)38-15-17-6-4-8-20(12-17)39(2,36)37/h3-4,6,8-10,12-13,16,19H,1,5,7,11,14-15H2,2H3,(H2,29,30,31)/t19-/m1/s1
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| InChIKey |
ZPPJBTIZZYNSCD-LJQANCHMSA-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