General Information of the Compound
| Compound ID |
CP0664425
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| Compound Name |
1-(2-fluoro-4-methyl-5-(2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl)phenyl)-3-((S)-2-hydroxy-3,3-dimethylbutyl)urea
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| Structure |
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| Formula |
C24H30FN5O2
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| Molecular Weight |
439.535
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| Canonical SMILES |
CNc1cc2nc(C)c(-c3cc(NC(=O)NC[C@@H](O)C(C)(C)C)c(F)cc3C)cc2cn1
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| InChI |
InChI=1S/C24H30FN5O2/c1-13-7-18(25)20(30-23(32)28-12-21(31)24(3,4)5)9-16(13)17-8-15-11-27-22(26-6)10-19(15)29-14(17)2/h7-11,21,31H,12H2,1-6H3,(H,26,27)(H2,28,30,32)/t21-/m1/s1
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| InChIKey |
YBTZROQGXQXJCA-OAQYLSRUSA-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: PT03462, GTPase KRas
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 |
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IC50 = 10 nM
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| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 174 nM
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