General Information of the Compound
| Compound ID |
CP0231521
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| Compound Name |
1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
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| Structure |
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| Formula |
C28H34N8O4
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| Molecular Weight |
546.632
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| Canonical SMILES |
COc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N2CCNC(C)(C)C2)cc1)N1CCOCC1
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| InChI |
InChI=1S/C28H34N8O4/c1-28(2)18-36(13-12-29-28)24(37)20-6-10-22(11-7-20)31-26(38)30-21-8-4-19(5-9-21)23-32-25(34-27(33-23)39-3)35-14-16-40-17-15-35/h4-11,29H,12-18H2,1-3H3,(H2,30,31,38)
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| InChIKey |
WKNDGMHLNPGXII-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 | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 111 nM
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TI
LI
LO
TS
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