General Information of the Compound
| Compound ID |
CP0160497
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| Compound Name |
1-[(3R)-3-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-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 |
C29H33N9O3
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| Molecular Weight |
555.643
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCOCC3)nc(O[C@@H]3CCCN(C3)C(=O)C=C)c12
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| InChI |
InChI=1S/C29H33N9O3/c1-3-25(39)38-10-4-5-21(18-38)41-28-26-22(23-16-31-17-24(30-2)34-23)15-32-27(26)35-29(36-28)33-19-6-8-20(9-7-19)37-11-13-40-14-12-37/h3,6-9,15-17,21H,1,4-5,10-14,18H2,2H3,(H,30,34)(H2,32,33,35,36)/t21-/m1/s1
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| InChIKey |
XTRQLWDUMOTTDA-OAQYLSRUSA-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