General Information of the Compound
| Compound ID |
CP0420385
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| Compound Name |
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
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| Structure |
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| Formula |
C33H40BrClN8O3S
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| Molecular Weight |
744.16
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| Canonical SMILES |
CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3n(CC(Cl)c4ccccc4)ncc23)CC1
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| InChI |
InChI=1S/C33H40BrClN8O3S/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41/h2-9,22-23,29H,10-21,24H2,1H3
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| InChIKey |
ZPYFGEVWAWJEIR-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