General Information of the Compound
| Compound ID |
CP0476717
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| Compound Name |
1-[4-[[5-[5-(methylamino)pyridin-3-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 |
C30H34N8O3
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| Molecular Weight |
554.655
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| Canonical SMILES |
CNc1cncc(c1)-c1c[nH]c2nc(Nc3ccc(cc3)N3CCOCC3)nc(OC3CCN(CC3)C(=O)C=C)c12
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| InChI |
InChI=1S/C30H34N8O3/c1-3-26(39)38-10-8-24(9-11-38)41-29-27-25(20-16-22(31-2)18-32-17-20)19-33-28(27)35-30(36-29)34-21-4-6-23(7-5-21)37-12-14-40-15-13-37/h3-7,16-19,24,31H,1,8-15H2,2H3,(H2,33,34,35,36)
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| InChIKey |
GZTLWAMOEQCAJL-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000116 | MOLT-4 | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 109 nM
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TI
LI
LO
TS
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