General Information of the Compound
| Compound ID |
CP0457509
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| Compound Name |
N-[3-[[5-chloro-2-[3-chloro-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C26H28Cl2N6O3
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| Molecular Weight |
543.455
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| Canonical SMILES |
Clc1cnc(Nc2ccc(OCCCN3CCOCC3)c(Cl)c2)nc1Nc1cccc(NC(=O)C=C)c1
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| InChI |
InChI=1S/C26H28Cl2N6O3/c1-2-24(35)30-18-5-3-6-19(15-18)31-25-22(28)17-29-26(33-25)32-20-7-8-23(21(27)16-20)37-12-4-9-34-10-13-36-14-11-34/h2-3,5-8,15-17H,1,4,9-14H2,(H,30,35)(H2,29,31,32,33)
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| InChIKey |
ABBSDUKZIMPCRZ-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: PT01308, Tyrosine-protein kinase BTK
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000003 | Ramos | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2000 nM
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TI
LI
LO
TS
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| CL000549 | Namalwa | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 19360 nM
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TI
LI
LO
TS
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