General Information of the Compound
| Compound ID |
CP0532574
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| Compound Name |
N-[(2S)-4-cyclohexyl-1-[(1-methylsulfonylpiperidin-3-yl)amino]-1-oxobutan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
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| Structure |
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| Formula |
C35H44N8O4S
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| Molecular Weight |
672.856
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| Canonical SMILES |
CS(=O)(=O)N1CCCC(C1)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNc2ncnc3n(ncc23)-c2ccccc2)cc1
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| InChI |
InChI=1S/C35H44N8O4S/c1-48(46,47)42-20-8-11-28(23-42)40-35(45)31(19-16-25-9-4-2-5-10-25)41-34(44)27-17-14-26(15-18-27)21-36-32-30-22-39-43(33(30)38-24-37-32)29-12-6-3-7-13-29/h3,6-7,12-15,17-18,22,24-25,28,31H,2,4-5,8-11,16,19-21,23H2,1H3,(H,40,45)(H,41,44)(H,36,37,38)/t28?,31-/m0/s1
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| InChIKey |
CULJRLFFBRSDOM-JFINJBMXSA-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: PT01678, Discoidin domain-containing receptor 2
Protein ID: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT00861, Mitogen-activated protein kinase 14