General Information of the Compound
| Compound ID |
CP0508337
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| Compound Name |
(S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)piperidin-1-yl)prop-2-en-1-one
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| Structure |
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| Formula |
C24H25N5O2
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| Molecular Weight |
415.497
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| Canonical SMILES |
Nc1ncnc(N[C@H]2CCCN(C2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
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| InChI |
InChI=1S/C24H25N5O2/c1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t18-/m0/s1
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| InChIKey |
MVMYSSWSZKNLMC-SFHVURJKSA-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