General Information of the Compound
| Compound ID |
CP0281944
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| Compound Name |
1-[4-(4-methylpiperazine-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 |
C30H36N8O5
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| Molecular Weight |
588.669
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| Canonical SMILES |
CN1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1
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| InChI |
InChI=1S/C30H36N8O5/c1-36-11-13-37(14-12-36)27(39)22-4-8-24(9-5-22)32-29(40)31-23-6-2-21(3-7-23)26-33-28(38-15-18-41-19-16-38)35-30(34-26)43-25-10-17-42-20-25/h2-9,25H,10-20H2,1H3,(H2,31,32,40)/t25-/m0/s1
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| InChIKey |
IXMCVAWUFQXLOS-VWLOTQADSA-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 = 21 nM
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TI
LI
LO
TS
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| CL000225 | MDA-MB-361 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 6 nM
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TI
LI
LO
TS
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