General Information of the Compound
| Compound ID |
CP0568045
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| Compound Name |
methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
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| Structure |
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| Formula |
C22H21ClN6O4S
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| Molecular Weight |
500.968
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| Canonical SMILES |
COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
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| InChI |
InChI=1S/C22H21ClN6O4S/c1-12-19(21(30)33-2)14-9-8-13(10-18(14)25-12)26-22-24-11-15(23)20(28-22)27-16-6-4-5-7-17(16)29-34(3,31)32/h4-11,25,29H,1-3H3,(H2,24,26,27,28)
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| InChIKey |
GSJSESJVCUOSQX-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: PT01203, ALK tyrosine kinase receptor
Protein ID: PT00922, Epidermal growth factor receptor