General Information of the Compound
| Compound ID |
CP0551614
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| Compound Name |
N-[3-[2-[4-[4-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethyl]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 |
C46H58N8O6
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| Molecular Weight |
819.02
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C=C)c3)c2n1)N1CCN(CCOCCOCCNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
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| InChI |
InChI=1S/C46H58N8O6/c1-4-41(55)49-35-6-5-7-37(24-35)54-43(57)20-31(2)38-30-48-45(51-44(38)54)50-39-9-8-36(25-40(39)58-3)53-13-11-52(12-14-53)15-17-60-19-18-59-16-10-47-42(56)29-46-26-32-21-33(27-46)23-34(22-32)28-46/h4-9,20,24-25,30,32-34H,1,10-19,21-23,26-29H2,2-3H3,(H,47,56)(H,49,55)(H,48,50,51)
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| InChIKey |
BAEPJTNPQNBKFI-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