General Information of the Compound
| Compound ID |
CP0408650
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| Compound Name |
5-chloro-4-(3-isothiocyanatophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
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| Structure |
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| Formula |
C23H23ClN6O2S
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| Molecular Weight |
482.997
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(c2)N=C=S)n1)N1CCN(C)CC1
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| InChI |
InChI=1S/C23H23ClN6O2S/c1-29-8-10-30(11-9-29)17-6-7-20(21(13-17)31-2)27-23-25-14-19(24)22(28-23)32-18-5-3-4-16(12-18)26-15-33/h3-7,12-14H,8-11H2,1-2H3,(H,25,27,28)
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| InChIKey |
SCZWBTGOWFCNSG-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: PT00922, Epidermal growth factor receptor
Protein ID: PT03338, Tyrosine-protein kinase ABL1