General Information of the Compound
| Compound ID |
CP0441063
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| Compound Name |
1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
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| Structure |
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| Formula |
C28H33N9O3
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| Molecular Weight |
543.632
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc(OC3CCOCC3)c12
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| InChI |
InChI=1S/C28H33N9O3/c1-18(38)36-9-11-37(12-10-36)20-5-3-19(4-6-20)32-28-34-26-25(27(35-28)40-21-7-13-39-14-8-21)22(15-31-26)23-16-30-17-24(29-2)33-23/h3-6,15-17,21H,7-14H2,1-2H3,(H,29,33)(H2,31,32,34,35)
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| InChIKey |
NHACTKLHFBISNC-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: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT01314, Tyrosine-protein kinase ITK/TSK
Protein ID: PT00892, Tyrosine-protein kinase JAK3