General Information of the Compound
| Compound ID |
CP0014685
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| Compound Name |
US9758538, Example 35
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| Structure |
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| Formula |
C21H30N8O3
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| Molecular Weight |
442.524
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| Canonical SMILES |
CC(C)C(=O)N1CC[C@@](CO)(C1)Nc1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1
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| InChI |
InChI=1S/C21H30N8O3/c1-14(2)18(31)29-4-3-21(12-29,13-30)27-17-9-16(15-10-23-19(22)24-11-15)25-20(26-17)28-5-7-32-8-6-28/h9-11,14,30H,3-8,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)/t21-/m0/s1
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| InChIKey |
RWOHIVZSQHNUEH-NRFANRHFSA-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: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Protein ID: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform