General Information of the Compound
| Compound ID |
CP0351712
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| Compound Name |
4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)pyridin-2-yl]amino]benzamide
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| Structure |
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| Formula |
C27H25N7O
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| Molecular Weight |
463.545
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| Canonical SMILES |
CC(C)c1cccc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)c1
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| InChI |
InChI=1S/C27H25N7O/c1-16(2)18-6-4-7-20(12-18)33-27(35)19-10-9-17(3)22(13-19)34-25-21(8-5-11-28-25)23-24-26(31-14-29-23)32-15-30-24/h4-16H,1-3H3,(H,28,34)(H,33,35)(H,29,30,31,32)
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| InChIKey |
VCGDGUIMJHDFOR-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: PT01381, Serine/threonine-protein kinase B-raf
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000045 | A-375 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2276 nM
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