General Information of the Compound
| Compound ID |
CP0546750
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| Compound Name |
[1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-yl] N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
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| Structure |
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| Formula |
C36H40BrN7O2S
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| Molecular Weight |
714.734
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| Canonical SMILES |
CSc1nc(N(C(=O)OC(CN2CCN(C)CC2)Cc2ccccc2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
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| InChI |
InChI=1S/C36H40BrN7O2S/c1-26(28-13-8-5-9-14-28)24-43-33-32(23-38-43)34(40-35(39-33)47-3)44(30-16-10-15-29(37)22-30)36(45)46-31(21-27-11-6-4-7-12-27)25-42-19-17-41(2)18-20-42/h4-16,22-23,26,31H,17-21,24-25H2,1-3H3
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| InChIKey |
YZYCFZMIKGBFFD-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
Protein ID: PT00879, Proto-oncogene tyrosine-protein kinase Src
Protein ID: PT01071, Tyrosine-protein kinase ABL1