compound 10 [PMID: 19402633]   Click here for help

GtoPdb Ligand ID: 8466

Synonyms: 2,4-Bisanilinopyrimidine, 10 | Aurora A inhibitor I
Compound class: Synthetic organic
Comment: Compound 10 [PMID 19402633] is a highly seelctive inhibitor of Aurora kinase A compared to Aurora kinase B (1000-fold selective) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 102.49
Molecular weight 587.22
XLogP 4.79
No. Lipinski's rules broken 0
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Canonical SMILES CCN1CCN(CC1)C(=O)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccccc1Cl)F
Isomeric SMILES CCN1CCN(CC1)C(=O)Cc1ccc(cc1)Nc1ncc(c(n1)Nc1ccc(cc1)C(=O)Nc1ccccc1Cl)F
InChI InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
2,4-Bisanilinopyrimidine, 10 | Aurora A inhibitor I
Database Links Click here for help
CAS Registry No. 1158838-45-9
ChEMBL Ligand CHEMBL502124
GtoPdb PubChem SID 252166676
PubChem CID 44139710
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Cat. No. 5286