General Information of the Compound
| Compound ID |
CP0017774
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| Compound Name |
4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
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| Synonyms |
MLN-8054
MLN8054
ZZL
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| Structure |
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| Formula |
C25H15ClF2N4O2
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| Molecular Weight |
476.87
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| Canonical SMILES |
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1
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| InChI |
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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| InChIKey |
HHFBDROWDBDFBR-UHFFFAOYSA-N
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| CAS |
869363-13-3
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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: PT06381, Aurora kinase A
Protein ID: PT00980, Aurora kinase A
Protein ID: PT06856, Aurora kinase B
Protein ID: PT01223, Aurora kinase B
Cell Viability or Cytotoxicity Assay
Clinical Information about the Compound