General Information of the Compound
| Compound ID |
CP0457021
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| Compound Name |
US9428503, 49
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| Structure |
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| Formula |
C25H28FN5O3
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| Molecular Weight |
465.529
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| Canonical SMILES |
CN(C)CCCOc1ccc(c(F)n1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CCOC4)c3c2c1
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| InChI |
InChI=1S/C25H28FN5O3/c1-29(2)10-4-11-34-22-8-6-18(24(26)28-22)16-5-7-20-19(13-16)23-21(14-27-20)30(3)25(32)31(23)17-9-12-33-15-17/h5-8,13-14,17H,4,9-12,15H2,1-3H3/t17-/m0/s1
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| InChIKey |
YEFCFNFQLXFZGI-KRWDZBQOSA-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: PT01902, Serine-protein kinase ATM
Protein ID: PT01934, Serine/threonine-protein kinase ATR