General Information of the Compound
| Compound ID |
CP0461776
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| Compound Name |
3-[2-(6-aminopyridazin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
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| Structure |
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| Formula |
C27H27F3N6O
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| Molecular Weight |
508.548
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(N)nn3)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C27H27F3N6O/c1-18-3-4-20(15-19(18)5-7-22-9-10-25(31)34-33-22)26(37)32-23-8-6-21(24(16-23)27(28,29)30)17-36-13-11-35(2)12-14-36/h3-4,6,8-10,15-16H,11-14,17H2,1-2H3,(H2,31,34)(H,32,37)
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| InChIKey |
NBQLUWFEXQUNQE-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: PT00888, Mast/stem cell growth factor receptor Kit
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000122 | GIST-T1 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 580 nM
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TI
LI
LO
TS
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