General Information of the Compound
| Compound ID |
CP0507422
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| Compound Name |
N-[2-[[2-[[4-[[5-chloro-4-[(3-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]prop-2-enamide
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| Formula |
C28H28ClN7O5S
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| Molecular Weight |
610.096
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| Canonical SMILES |
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(CNc4c(NCCNC(=O)C=C)c(=O)c4=O)cc3)ncc2Cl)c1
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| InChI |
InChI=1S/C28H28ClN7O5S/c1-3-22(37)30-11-12-31-23-24(26(39)25(23)38)32-14-17-7-9-19(10-8-17)35-28-34-16-21(29)27(36-28)33-15-18-5-4-6-20(13-18)42(2,40)41/h3-10,13,16,31-32H,1,11-12,14-15H2,2H3,(H,30,37)(H2,33,34,35,36)
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| InChIKey |
YZUIZEJFTKKNAR-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