General Information of the Compound
| Compound ID |
CP0512612
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| Compound Name |
US9428503, 61
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| Structure |
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| Formula |
C28H32FN5O3
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| Molecular Weight |
505.594
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| Canonical SMILES |
Cn1c2cnc3ccc(cc3c2n([C@H]2CCCOC2)c1=O)-c1ccc(OCCCN2CCCC2)nc1F
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| InChI |
InChI=1S/C28H32FN5O3/c1-32-24-17-30-23-9-7-19(16-22(23)26(24)34(28(32)35)20-6-4-14-36-18-20)21-8-10-25(31-27(21)29)37-15-5-13-33-11-2-3-12-33/h7-10,16-17,20H,2-6,11-15,18H2,1H3/t20-/m0/s1
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| InChIKey |
MQEUUOSLBCMAPQ-FQEVSTJZSA-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