General Information of the Compound
| Compound ID |
CP0044692
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| Compound Name |
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-1,3,5-triazin-2-yl]phenyl]urea
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| Structure |
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| Formula |
C32H40N8O5
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| Molecular Weight |
616.723
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| Canonical SMILES |
CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1
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| InChI |
InChI=1S/C32H40N8O5/c1-38(2)26-11-14-39(15-12-26)29(41)23-5-9-25(10-6-23)34-31(42)33-24-7-3-22(4-8-24)28-35-30(40-16-19-43-20-17-40)37-32(36-28)45-27-13-18-44-21-27/h3-10,26-27H,11-21H2,1-2H3,(H2,33,34,42)/t27-/m0/s1
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| InChIKey |
PDNXSGBKBLMGHI-MHZLTWQESA-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 | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 11 nM
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TI
LI
LO
TS
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| CL000225 | MDA-MB-361 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 4 nM
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TI
LI
LO
TS
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