General Information of the Compound
| Compound ID |
CP0544748
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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]-2,2-dimethylpropanamide
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| Structure |
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| Formula |
C54H76N8O4
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| Molecular Weight |
901.254
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| Canonical SMILES |
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)(C)C)c3)c2n1)N1CCN(CCCCCCCCCCCCNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
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| InChI |
InChI=1S/C54H76N8O4/c1-38-27-49(64)62(44-18-16-17-42(31-44)57-51(65)53(2,3)4)50-45(38)37-56-52(59-50)58-46-20-19-43(32-47(46)66-5)61-25-23-60(24-26-61)22-15-13-11-9-7-6-8-10-12-14-21-55-48(63)36-54-33-39-28-40(34-54)30-41(29-39)35-54/h16-20,27,31-32,37,39-41H,6-15,21-26,28-30,33-36H2,1-5H3,(H,55,63)(H,57,65)(H,56,58,59)
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| InChIKey |
MFDLIDHYVQOXIS-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