General Information of the Compound
| Compound ID |
CP0039472
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| Compound Name |
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine
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| Structure |
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| Formula |
C24H25FN8
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| Molecular Weight |
444.518
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| Canonical SMILES |
Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1\C=N\N1CCCCC1
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| InChI |
InChI=1S/C24H25FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-14,16H,1-3,9-10,15H2,(H3,26,27,28,31)/b29-14+
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| InChIKey |
RCUSFXIASRCUQJ-IPPBACCNSA-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 = 365 nM
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| CL000218 | BT-474 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 49 nM
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