General Information of the Compound
| Compound ID |
CP0531605
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| Compound Name |
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
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| Structure |
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| Formula |
C27H28N4O
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| Molecular Weight |
424.548
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cccnc3)cc2)CC1
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| InChI |
InChI=1S/C27H28N4O/c1-21-5-9-25(18-24(21)10-6-22-4-3-13-28-19-22)27(32)29-26-11-7-23(8-12-26)20-31-16-14-30(2)15-17-31/h3-5,7-9,11-13,18-19H,14-17,20H2,1-2H3,(H,29,32)
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| InChIKey |
DWFRTLFRWSCYFL-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 = 9610 nM
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TI
LI
LO
TS
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