XMD-12   Click here for help

GtoPdb Ligand ID: 11665

Synonyms: compound 1 [PMID: 21992004] | XMD12
PDB Ligand
Compound class: Synthetic organic
Comment: XMD-12 is a pan-Aurora kinase inhibitor [1]. It is active in cell assays, but activity in vivo has not been demonstrated. It should be used in conjunction with other Aurora kinase inhibitors (e.g. tozasertib, MLN-8054) to validate on-target effects.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 88.21
Molecular weight 430.21
XLogP 5.33
No. Lipinski's rules broken 1
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Canonical SMILES OC1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C
Isomeric SMILES Cn1c2ccccc2c(=O)n(c2cnc(nc12)Nc1ccc(cc1)N1CCC(CC1)O)C
InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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Molecular structure representations generated using Open Babel