MK-5108   Click here for help

GtoPdb Ligand ID: 8061

Synonyms: MK5108 | VX-689 | VX689
Compound class: Synthetic organic
Comment: MK-5108 is a potent and selective inhibitor of Aurora kinase A (AURKA) [1].
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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 7
Topological polar surface area 112.58
Molecular weight 461.1
XLogP 4.38
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)C1(CCC(CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1
Isomeric SMILES OC(=O)C1(CCC(CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1
InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
Synonyms Click here for help
MK5108 | VX-689 | VX689
Database Links Click here for help
CAS Registry No. 1010085-13-8
ChEMBL Ligand CHEMBL3182444
GtoPdb PubChem SID 249565741
PubChem CID 24748204
Search Google for chemical match using the InChIKey LCVIRAZGMYMNNT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LCVIRAZGMYMNNT
SynPHARM 81109 (in complex with aurora kinase A)
UniChem Compound Search for chemical match using the InChIKey LCVIRAZGMYMNNT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LCVIRAZGMYMNNT-UHFFFAOYSA-N