General Information of the Compound
| Compound ID |
CP0051649
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| Compound Name |
6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
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| Structure |
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| Formula |
C22H27N5O3S
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| Molecular Weight |
441.557
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| Canonical SMILES |
CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1
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| InChI |
InChI=1S/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1
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| InChIKey |
SFNLOYSFTSUDRG-IBGZPJMESA-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: PT01314, Tyrosine-protein kinase ITK/TSK
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000001 | Jurkat | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 42000 nM
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TI
LI
LO
TS
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