General Information of the Compound
| Compound ID |
CP0491434
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| Compound Name |
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazole-4-carboxamide
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| Structure |
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| Formula |
C26H24F3N7O3
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| Molecular Weight |
539.518
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| Canonical SMILES |
CC#CC(=O)N1CCCC[C@H]1c1nc(c(C(N)=O)n1N)-c1ccc(cc1)C(=O)Nc1cc(ccn1)C(F)(F)F
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| InChI |
InChI=1S/C26H24F3N7O3/c1-2-5-20(37)35-13-4-3-6-18(35)24-34-21(22(23(30)38)36(24)31)15-7-9-16(10-8-15)25(39)33-19-14-17(11-12-32-19)26(27,28)29/h7-12,14,18H,3-4,6,13,31H2,1H3,(H2,30,38)(H,32,33,39)/t18-/m0/s1
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| InChIKey |
UGPLVKHFTDOSOG-SFHVURJKSA-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: PT01669, Cytoplasmic tyrosine-protein kinase BMX
Protein ID: PT00922, Epidermal growth factor receptor
Protein ID: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT01314, Tyrosine-protein kinase ITK/TSK