General Information of the Compound
| Compound ID |
CP0055593
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| Compound Name |
CHEMBL1256432
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| Formula |
C29H31ClFN9O
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| Molecular Weight |
576.08
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| Canonical SMILES |
CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc(Nc3nc4cccc(Cl)c4o3)c(F)c2)c2c(N)ncnc12
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| InChI |
InChI=1S/C29H31ClFN9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)17-5-10-22(21(31)15-17)35-29-36-23-4-2-3-20(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)/t18-,19-
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| InChIKey |
SKBWQUPLWQUWPH-WGSAOQKQSA-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: PT01104, Insulin-like growth factor 1 receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2