General Information of the Compound
| Compound ID |
CP0318731
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| Compound Name |
5-(Dimethyl-hydrazonomethyl)-N-[1-(3-fluoro-benzyl)-1H-indazol-5-yl]-pyrimidine-4,6-diamine
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| Structure |
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| Formula |
C21H21FN8
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| Molecular Weight |
404.453
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| Canonical SMILES |
CN(C)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
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| InChI |
InChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
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| InChIKey |
BVBMTEPFJRTLEL-KBKYJPHKSA-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000216 | NCI-N87 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 131 nM
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