General Information of the Compound
| Compound ID |
CP0167818
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| Compound Name |
N-[5-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-ylpyridin-2-yl]oxy-2-methylphenyl]prop-2-enamide
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| Structure |
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| Formula |
C31H38N6O3
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| Molecular Weight |
542.684
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| Canonical SMILES |
COc1cc(ccc1Nc1ccc(N2CCCC2)c(Oc2ccc(C)c(NC(=O)C=C)c2)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C31H38N6O3/c1-5-30(38)33-26-21-24(10-8-22(26)2)40-31-27(37-14-6-7-15-37)12-13-29(34-31)32-25-11-9-23(20-28(25)39-4)36-18-16-35(3)17-19-36/h5,8-13,20-21H,1,6-7,14-19H2,2-4H3,(H,32,34)(H,33,38)
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| InChIKey |
JAHBFOVLZZJYDG-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: PT00974, Cathepsin B
Protein ID: PT01006, Cathepsin S
Protein ID: PT02790, Dipeptidyl peptidase 1