General Information of the Compound
| Compound ID |
CP0438864
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| Compound Name |
1-[(2S)-2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C31H36N10O3
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| Molecular Weight |
596.696
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| Canonical SMILES |
CNc1cncc(n1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCN(CC3)C(C)=O)nc(OC[C@@H]3CCCN3C(=O)C=C)c12
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| InChI |
InChI=1S/C31H36N10O3/c1-4-27(43)41-11-5-6-23(41)19-44-30-28-24(25-17-33-18-26(32-3)36-25)16-34-29(28)37-31(38-30)35-21-7-9-22(10-8-21)40-14-12-39(13-15-40)20(2)42/h4,7-10,16-18,23H,1,5-6,11-15,19H2,2-3H3,(H,32,36)(H2,34,35,37,38)/t23-/m0/s1
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| InChIKey |
OVZFGDLRGZEYKG-QHCPKHFHSA-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