General Information of the Compound
| Compound ID |
CP0184068
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| Compound Name |
3-[2-(1-aminoisoquinolin-4-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 |
C32H30F3N5O
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| Molecular Weight |
557.62
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)c4ccccc34)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C32H30F3N5O/c1-21-7-8-23(17-22(21)9-10-24-19-37-30(36)28-6-4-3-5-27(24)28)31(41)38-26-12-11-25(29(18-26)32(33,34)35)20-40-15-13-39(2)14-16-40/h3-8,11-12,17-19H,13-16,20H2,1-2H3,(H2,36,37)(H,38,41)
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| InChIKey |
AVJRYXYYXOTLJT-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 = 301 nM
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TI
LI
LO
TS
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| 2 |
GI50 = 645 nM
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TI
LI
LO
TS
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