General Information of the Compound
| Compound ID |
CP0436767
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| Compound Name |
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
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| Structure |
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| Formula |
C26H28N6O
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| Molecular Weight |
440.551
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| Canonical SMILES |
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(N)nc3)cc2)CC1
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| InChI |
InChI=1S/C26H28N6O/c1-19-3-7-23(15-22(19)8-4-21-16-28-26(27)29-17-21)25(33)30-24-9-5-20(6-10-24)18-32-13-11-31(2)12-14-32/h3,5-7,9-10,15-17H,11-14,18H2,1-2H3,(H,30,33)(H2,27,28,29)
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| InChIKey |
ANXPSZHLFBYPGH-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 = 33 nM
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TI
LI
LO
TS
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| 2 |
GI50 = 1269 nM
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TI
LI
LO
TS
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