General Information of the Compound
| Compound ID |
CP0445207
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| Compound Name |
US9428503, 31
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| Structure |
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| Formula |
C29H35N5O3
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| Molecular Weight |
501.631
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| Canonical SMILES |
Cn1c2cnc3ccc(cc3c2n([C@H]2CCCOC2)c1=O)-c1ccc(OCCCN2CCCCC2)nc1
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| InChI |
InChI=1S/C29H35N5O3/c1-32-26-19-30-25-10-8-21(17-24(25)28(26)34(29(32)35)23-7-5-15-36-20-23)22-9-11-27(31-18-22)37-16-6-14-33-12-3-2-4-13-33/h8-11,17-19,23H,2-7,12-16,20H2,1H3/t23-/m0/s1
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| InChIKey |
QSVMUHYIHOFSRB-QHCPKHFHSA-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