General Information of the Compound
| Compound ID |
CP0551615
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| Compound Name |
N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
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| Structure |
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| Formula |
C52H68N8O5
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| Molecular Weight |
885.167
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1)N1CCN(CC1)C(=O)CCCCCCCCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C52H68N8O5/c1-4-46(61)55-40-15-14-16-42(29-40)60-49(64)25-36(2)43-35-54-51(57-50(43)60)56-44-19-18-41(30-45(44)65-3)58-21-23-59(24-22-58)48(63)17-12-10-8-6-5-7-9-11-13-20-53-47(62)34-52-31-37-26-38(32-52)28-39(27-37)33-52/h4,14-16,18-19,25,29-30,35,37-39H,1,5-13,17,20-24,26-28,31-34H2,2-3H3,(H,53,62)(H,55,61)(H,54,56,57)
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| InChIKey |
KIOCSJVBFXPDNN-UHFFFAOYSA-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: PT00845, RAC-alpha serine/threonine-protein kinase
Protein ID: PT01131, RAC-beta serine/threonine-protein kinase
Protein ID: PT01022, RAC-gamma serine/threonine-protein kinase