General Information of the Compound
| Compound ID |
CP0429397
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| Compound Name |
N-[4-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-phenylmethoxypropanamide
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| Structure |
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| Formula |
C32H35ClN6O4
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| Molecular Weight |
603.123
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C32H35ClN6O4/c1-38-15-17-39(18-16-38)25-10-13-28(29(20-25)41-2)36-32-34-21-27(33)31(37-32)43-26-11-8-24(9-12-26)35-30(40)14-19-42-22-23-6-4-3-5-7-23/h3-13,20-21H,14-19,22H2,1-2H3,(H,35,40)(H,34,36,37)
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| InChIKey |
GCWJFCPMHSRKSB-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: PT03338, Tyrosine-protein kinase ABL1