General Information of the Compound
| Compound ID |
CP0367791
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| Compound Name |
3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyridin-4-yl]-4-methoxybenzonitrile
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| Structure |
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| Formula |
C26H28FN5O
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| Molecular Weight |
445.542
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| Canonical SMILES |
COc1ccc(cc1-c1ccnc(Nc2ccc(N3CCC(CC3)N(C)C)c(F)c2)c1)C#N
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| InChI |
InChI=1S/C26H28FN5O/c1-31(2)21-9-12-32(13-10-21)24-6-5-20(16-23(24)27)30-26-15-19(8-11-29-26)22-14-18(17-28)4-7-25(22)33-3/h4-8,11,14-16,21H,9-10,12-13H2,1-3H3,(H,29,30)
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| InChIKey |
KXMSGPHFWCUEMO-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: PT02000, TRAF2 and NCK-interacting protein kinase
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000006 | HEK293 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 43 nM
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TI
LI
LO
TS
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| CL000134 | DLD-1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 330 nM
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TI
LI
LO
TS
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