General Information of the Compound
| Compound ID |
CP0452781
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| Compound Name |
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
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| Structure |
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| Formula |
C28H31FN8
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| Molecular Weight |
498.61
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| Canonical SMILES |
CN(C)C1CCN(Cc2ccn3ncnc(Nc4ccc5n(Cc6cccc(F)c6)ncc5c4)c23)CC1
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| InChI |
InChI=1S/C28H31FN8/c1-34(2)25-9-11-35(12-10-25)18-21-8-13-36-27(21)28(30-19-32-36)33-24-6-7-26-22(15-24)16-31-37(26)17-20-4-3-5-23(29)14-20/h3-8,13-16,19,25H,9-12,17-18H2,1-2H3,(H,30,32,33)
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| InChIKey |
NLZSXRKDMHPVOQ-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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2