General Information of the Compound
| Compound ID |
CP0546212
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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]prop-2-enamide
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| Structure |
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| Formula |
C52H70N8O4
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| Molecular Weight |
871.184
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1)N1CCN(CCCCCCCCCCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
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| InChI |
InChI=1S/C52H70N8O4/c1-4-47(61)55-41-16-15-17-43(30-41)60-49(63)26-37(2)44-36-54-51(57-50(44)60)56-45-19-18-42(31-46(45)64-3)59-24-22-58(23-25-59)21-14-12-10-8-6-5-7-9-11-13-20-53-48(62)35-52-32-38-27-39(33-52)29-40(28-38)34-52/h4,15-19,26,30-31,36,38-40H,1,5-14,20-25,27-29,32-35H2,2-3H3,(H,53,62)(H,55,61)(H,54,56,57)
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| InChIKey |
LNQBRNWRXOUUPQ-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