General Information of the Compound
| Compound ID |
CP0424791
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| Compound Name |
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyanopent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
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| Formula |
C31H30ClN9O4
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| Molecular Weight |
628.093
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| Canonical SMILES |
CC\C=C(/C#N)C(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O
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| InChI |
InChI=1S/C31H30ClN9O4/c1-3-6-19(15-33)29(44)36-14-13-35-24-25(27(43)26(24)42)37-16-18-9-11-20(12-10-18)39-31-38-17-22(32)28(41-31)40-23-8-5-4-7-21(23)30(45)34-2/h4-12,17,35,37H,3,13-14,16H2,1-2H3,(H,34,45)(H,36,44)(H2,38,39,40,41)/b19-6+
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| InChIKey |
NXBGTILJJXERHB-KPSZGOFPSA-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