General Information of the Compound
| Compound ID |
CP0289191
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| Compound Name |
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
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| Structure |
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| Formula |
C32H39N11O
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| Molecular Weight |
593.74
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| Canonical SMILES |
CN1CCN(Cc2cc(nn2C(C)(C)C)C(=O)Nc2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)CC1
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| InChI |
InChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35)
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| InChIKey |
PPCDZYRDXIKRDW-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: PT01101, Insulin receptor
Protein ID: PT00879, Proto-oncogene tyrosine-protein kinase Src
Protein ID: PT00876, Tyrosine-protein kinase Lck
Protein ID: PT00875, Tyrosine-protein kinase Lyn
Protein ID: PT00864, Vascular endothelial growth factor receptor 2