General Information of the Compound
| Compound ID |
CP0451370
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| Compound Name |
US9428503, 47
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| Structure |
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| Formula |
C29H34FN5O3
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| Molecular Weight |
519.621
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| Canonical SMILES |
Cn1c2cnc3cc(F)c(cc3c2n([C@H]2CCCOC2)c1=O)-c1ccc(OCCCN2CCCCC2)nc1
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| InChI |
InChI=1S/C29H34FN5O3/c1-33-26-18-31-25-16-24(30)22(15-23(25)28(26)35(29(33)36)21-7-5-13-37-19-21)20-8-9-27(32-17-20)38-14-6-12-34-10-3-2-4-11-34/h8-9,15-18,21H,2-7,10-14,19H2,1H3/t21-/m0/s1
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| InChIKey |
XATUJGCUKAYZDO-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: PT01902, Serine-protein kinase ATM
Protein ID: PT01934, Serine/threonine-protein kinase ATR