General Information of the Compound
| Compound ID |
CP0476718
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| Compound Name |
1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C33H38N10O2
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| Molecular Weight |
606.735
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCN(CCC#C)CC3)nc(OC3CCN(CC3)C(=O)C=C)c12
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| InChI |
InChI=1S/C33H38N10O2/c1-4-6-13-41-16-18-42(19-17-41)24-9-7-23(8-10-24)37-33-39-31-30(26(20-36-31)27-21-35-22-28(34-3)38-27)32(40-33)45-25-11-14-43(15-12-25)29(44)5-2/h1,5,7-10,20-22,25H,2,6,11-19H2,3H3,(H,34,38)(H2,36,37,39,40)
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| InChIKey |
HDTAJYMSOFSQAY-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