General Information of the Compound
| Compound ID |
CP0677468
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| Compound Name |
1-(3,3-dimethylbutyl)-3-(5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl)urea
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| Structure |
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| Formula |
C25H32FN5O2
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| Molecular Weight |
453.562
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| Canonical SMILES |
CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
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| InChI |
InChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33)
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| InChIKey |
RWHKUOWZHDGYHC-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: 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 |
| 1 |
IC50 = 34 nM
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| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 130 nM
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LI
LO
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