General Information of the Compound
| Compound ID |
CP0551613
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| Compound Name |
N-[3-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2-methylpropanamide
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| Structure |
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| Formula |
C53H74N8O4
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| Molecular Weight |
887.227
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)C)c3)c2n1)N1CCN(CCCCCCCCCCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
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| InChI |
InChI=1S/C53H74N8O4/c1-37(2)51(64)56-42-16-15-17-44(30-42)61-49(63)26-38(3)45-36-55-52(58-50(45)61)57-46-19-18-43(31-47(46)65-4)60-24-22-59(23-25-60)21-14-12-10-8-6-5-7-9-11-13-20-54-48(62)35-53-32-39-27-40(33-53)29-41(28-39)34-53/h15-19,26,30-31,36-37,39-41H,5-14,20-25,27-29,32-35H2,1-4H3,(H,54,62)(H,56,64)(H,55,57,58)
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| InChIKey |
JSRYZGUADWFRFX-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: PT00922, Epidermal growth factor receptor
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