General Information of the Compound
| Compound ID |
CP0272045
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| Compound Name |
4-[[4-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
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| Structure |
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| Formula |
C29H34N8O4
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| Molecular Weight |
558.643
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| Canonical SMILES |
CN1C2CCC1CC(C2)Oc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(N)=O)cc1)N1CCOCC1
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| InChI |
InChI=1S/C29H34N8O4/c1-36-22-10-11-23(36)17-24(16-22)41-29-34-26(33-27(35-29)37-12-14-40-15-13-37)19-4-8-21(9-5-19)32-28(39)31-20-6-2-18(3-7-20)25(30)38/h2-9,22-24H,10-17H2,1H3,(H2,30,38)(H2,31,32,39)
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| InChIKey |
LAOASXUCQVXLAY-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 = 2917 nM
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TI
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LO
TS
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