General Information of the Compound
| Compound ID |
CP0564896
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| Compound Name |
1-[4-[4-[[5-[6-(methylamino)pyrazin-2-yl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
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| Structure |
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| Formula |
C29H29N9O2
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| Molecular Weight |
535.612
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc(Oc3ccccc3)c12
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| InChI |
InChI=1S/C29H29N9O2/c1-19(39)37-12-14-38(15-13-37)21-10-8-20(9-11-21)33-29-35-27-26(28(36-29)40-22-6-4-3-5-7-22)23(16-32-27)24-17-31-18-25(30-2)34-24/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)(H2,32,33,35,36)
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| InChIKey |
ZTMDQDIPQCDPLB-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