General Information of the Compound
| Compound ID |
CP0546751
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| Compound Name |
1-(4-methylpiperazin-1-yl)propan-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 |
C30H36BrN7O2S
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| Molecular Weight |
638.636
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| Canonical SMILES |
CSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
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| InChI |
InChI=1S/C30H36BrN7O2S/c1-21(23-9-6-5-7-10-23)19-37-27-26(18-32-37)28(34-29(33-27)41-4)38(25-12-8-11-24(31)17-25)30(39)40-22(2)20-36-15-13-35(3)14-16-36/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3
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| InChIKey |
DAIZESMIDQCQRX-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