General Information of the Compound
| Compound ID |
CP0814233
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| Compound Name |
N-[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-5-[(2,2,2-trifluoro-ethyl)-hydrazonomethyl]-pyrimidine-4,6-diamine
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| Structure |
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| Formula |
C21H18F4N8
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| Molecular Weight |
458.423
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| Canonical SMILES |
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F
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| InChI |
InChI=1S/C21H18F4N8/c22-15-3-1-2-13(6-15)10-33-18-5-4-16(7-14(18)8-31-33)32-20-17(19(26)27-12-28-20)9-29-30-11-21(23,24)25/h1-9,12,30H,10-11H2,(H3,26,27,28,32)/b29-9+
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| InChIKey |
KVQIKILPEUOSQA-GESPGMLMSA-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