General Information of the Compound
| Compound ID |
CP0173540
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| Compound Name |
US9156831, 6
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| Structure |
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| Formula |
C22H31N9O3
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| Molecular Weight |
469.55
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| Canonical SMILES |
C[C@H](CO)C(=O)N1CCC(CC1)c1nc(-c2cnc(N)c(n2)-c2nnc(o2)C(C)(C)C)n(C)n1
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| InChI |
InChI=1S/C22H31N9O3/c1-12(11-32)20(33)31-8-6-13(7-9-31)17-26-18(30(5)29-17)14-10-24-16(23)15(25-14)19-27-28-21(34-19)22(2,3)4/h10,12-13,32H,6-9,11H2,1-5H3,(H2,23,24)/t12-/m1/s1
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| InChIKey |
LOLDQPMMGNHKHJ-GFCCVEGCSA-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: PT03525, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Protein ID: PT01934, Serine/threonine-protein kinase ATR