General Information of the Compound
| Compound ID |
CP0538824
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| Compound Name |
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-phenylmethoxypyridin-2-yl)ethynyl]benzamide
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| Structure |
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| Formula |
C35H33F3N4O2
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| Molecular Weight |
598.669
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3ccc(OCc4ccccc4)cn3)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C35H33F3N4O2/c1-25-8-9-28(20-27(25)10-12-30-14-15-32(22-39-30)44-24-26-6-4-3-5-7-26)34(43)40-31-13-11-29(33(21-31)35(36,37)38)23-42-18-16-41(2)17-19-42/h3-9,11,13-15,20-22H,16-19,23-24H2,1-2H3,(H,40,43)
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| InChIKey |
VVOUHNUFOJBKIY-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 = 121 nM
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TI
LI
LO
TS
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