General Information of the Compound
| Compound ID |
CP0100818
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| Compound Name |
CHEMBL1257998
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| Formula |
C29H32ClN9O
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| Molecular Weight |
558.09
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| Canonical SMILES |
CN1CCN(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc(Nc3nc4cccc(Cl)c4o3)cc2)c2c(N)ncnc12
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| InChI |
InChI=1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)/t20-,21-
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| InChIKey |
DLQXAWIVHRHOQT-MEMLXQNLSA-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