General Information of the Compound
| Compound ID |
CP0303112
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| Compound Name |
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yloxy-1,3,5-triazin-2-yl)phenyl]urea
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| Structure |
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| Formula |
C29H36N8O4
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| Molecular Weight |
560.659
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| Canonical SMILES |
CC(C)Oc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N2CCN(C)CC2)cc1)N1CCOCC1
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| InChI |
InChI=1S/C29H36N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-28(39)31-24-10-6-22(7-11-24)26(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39)
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| InChIKey |
XJPHXYLUBXRUNF-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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Protein ID: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000225 | MDA-MB-361 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 5 nM
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TI
LI
LO
TS
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