General Information of the Compound
| Compound ID |
CP0438691
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| Compound Name |
methyl 1-[2-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]acetyl]pyrrolidine-2-carboxylate
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| Structure |
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| Formula |
C27H27ClN6O5
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| Molecular Weight |
551.003
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| Canonical SMILES |
COC(=O)C1CCCN1C(=O)COc1ccc(Nc2ncc(Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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| InChI |
InChI=1S/C27H27ClN6O5/c1-3-23(35)30-18-6-4-7-19(14-18)31-25-21(28)15-29-27(33-25)32-17-9-11-20(12-10-17)39-16-24(36)34-13-5-8-22(34)26(37)38-2/h3-4,6-7,9-12,14-15,22H,1,5,8,13,16H2,2H3,(H,30,35)(H2,29,31,32,33)
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| InChIKey |
AOHVYEQRIMLENE-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000003 | Ramos | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 19700 nM
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TI
LI
LO
TS
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| CL000549 | Namalwa | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 4800 nM
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TI
LI
LO
TS
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