General Information of the Compound
| Compound ID |
CP0125575
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| Compound Name |
3-[2-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]isoquinolin-8-yl]ethynyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
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| Structure |
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| Formula |
C31H32N8
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| Molecular Weight |
516.653
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| Canonical SMILES |
CC(C)n1nc(C#Cc2cccc3cc(ncc23)-c2ccc(CN3CCN(C)CC3)cc2)c2c(N)ncnc12
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| InChI |
InChI=1S/C31H32N8/c1-21(2)39-31-29(30(32)34-20-35-31)27(36-39)12-11-23-5-4-6-25-17-28(33-18-26(23)25)24-9-7-22(8-10-24)19-38-15-13-37(3)14-16-38/h4-10,17-18,20-21H,13-16,19H2,1-3H3,(H2,32,34,35)
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| InChIKey |
VUYWDRJRXVAGSK-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