General Information of the Compound
| Compound ID |
CP0424789
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| Compound Name |
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methoxybenzamide
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| Formula |
C28H27ClN8O5
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| Molecular Weight |
591.028
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| Canonical SMILES |
CONC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)C=C)c(=O)c3=O)cc2)ncc1Cl
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| InChI |
InChI=1S/C28H27ClN8O5/c1-3-21(38)30-12-13-31-22-23(25(40)24(22)39)32-14-16-8-10-17(11-9-16)34-28-33-15-19(29)26(36-28)35-20-7-5-4-6-18(20)27(41)37-42-2/h3-11,15,31-32H,1,12-14H2,2H3,(H,30,38)(H,37,41)(H2,33,34,35,36)
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| InChIKey |
YWLQZOXWVMSLRF-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