General Information of the Compound
| Compound ID |
CP0518509
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| Compound Name |
US9428503, 63
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| Structure |
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| Formula |
C27H32FN5O3
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| Molecular Weight |
493.583
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| Canonical SMILES |
CO[C@H]1CC[C@@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O
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| InChI |
InChI=1S/C27H32FN5O3/c1-31(2)10-5-11-36-25-9-6-17(15-30-25)20-13-21-23(14-22(20)28)29-16-24-26(21)33(27(34)32(24)3)18-7-8-19(12-18)35-4/h6,9,13-16,18-19H,5,7-8,10-12H2,1-4H3/t18-,19-/m0/s1
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| InChIKey |
UAWYNAAMALKRLO-OALUTQOASA-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