General Information of the Compound
| Compound ID |
CP0161700
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| Compound Name |
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-2-ylethynyl)benzamide
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| Structure |
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| Formula |
C28H27F3N4O
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| Molecular Weight |
492.545
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccccn3)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C28H27F3N4O/c1-20-6-7-22(17-21(20)8-10-24-5-3-4-12-32-24)27(36)33-25-11-9-23(26(18-25)28(29,30)31)19-35-15-13-34(2)14-16-35/h3-7,9,11-12,17-18H,13-16,19H2,1-2H3,(H,33,36)
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| InChIKey |
ZGILJALUHGUACQ-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) | 2 |
| 1 |
GI50 = 55 nM
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TI
LI
LO
TS
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| 2 |
GI50 = 97 nM
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TI
LI
LO
TS
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