General Information of the Compound
| Compound ID |
CP0340608
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| Compound Name |
(S)-N4-(1-(3-fluorobenzyl)-1H-indazol-5-yl)-5-((2-(methoxymethyl)pyrrolidin-1-ylimino)methyl)pyrimidine-4,6-diamine
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| Structure |
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| Formula |
C25H27FN8O
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| Molecular Weight |
474.544
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| Canonical SMILES |
COC[C@@H]1CCCN1\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
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| InChI |
InChI=1S/C25H27FN8O/c1-35-15-21-6-3-9-33(21)31-13-22-24(27)28-16-29-25(22)32-20-7-8-23-18(11-20)12-30-34(23)14-17-4-2-5-19(26)10-17/h2,4-5,7-8,10-13,16,21H,3,6,9,14-15H2,1H3,(H3,27,28,29,32)/b31-13+/t21-/m0/s1
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| InChIKey |
ITVLSWHERKANSP-KANZSPMSSA-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