General Information of the Compound
| Compound ID |
CP0961087
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| Compound Name |
N-(4-((S)-4-Cyclohexyl-1-(1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-3-phenyl-1H-pyrazole-5-carboxamide
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| Structure |
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| Formula |
C34H44N6O5S
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| Molecular Weight |
648.83
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| Canonical SMILES |
CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)C1
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| InChI |
InChI=1S/C34H44N6O5S/c1-46(44,45)40-20-8-13-28(23-40)36-34(43)29(19-16-24-9-4-2-5-10-24)37-32(41)27-17-14-25(15-18-27)22-35-33(42)31-21-30(38-39-31)26-11-6-3-7-12-26/h3,6-7,11-12,14-15,17-18,21,24,28-29H,2,4-5,8-10,13,16,19-20,22-23H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,38,39)/t28?,29-/m0/s1
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| InChIKey |
DDBCKVJQCJVMEN-XIJSCUBXSA-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