General Information of the Compound
| Compound ID |
CP0445164
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| Compound Name |
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C30H27N7O3
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| Molecular Weight |
533.592
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| Canonical SMILES |
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N3CCOCC3)nc3[nH]cc(-c4ccncc4)c23)c1
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| InChI |
InChI=1S/C30H27N7O3/c1-2-26(38)33-22-4-3-5-24(18-22)40-29-27-25(20-10-12-31-13-11-20)19-32-28(27)35-30(36-29)34-21-6-8-23(9-7-21)37-14-16-39-17-15-37/h2-13,18-19H,1,14-17H2,(H,33,38)(H2,32,34,35,36)
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| InChIKey |
YWNSSPVFNHFVBC-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