General Information of the Compound
| Compound ID |
CP0448634
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| Compound Name |
3-[2-(3-methoxypyridin-2-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 |
C29H29F3N4O2
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| Molecular Weight |
522.571
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| Canonical SMILES |
COc1cccnc1C#Cc1cc(ccc1C)C(=O)Nc1ccc(CN2CCN(C)CC2)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C29H29F3N4O2/c1-20-6-7-22(17-21(20)9-11-26-27(38-3)5-4-12-33-26)28(37)34-24-10-8-23(25(18-24)29(30,31)32)19-36-15-13-35(2)14-16-36/h4-8,10,12,17-18H,13-16,19H2,1-3H3,(H,34,37)
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| InChIKey |
NZXKMWCBFAKAAT-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 = 82 nM
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TI
LI
LO
TS
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| 2 |
GI50 = 991 nM
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TI
LI
LO
TS
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