MLN0905   Click here for help

GtoPdb Ligand ID: 9402

Synonyms: compound 12c [PMID: 22070629]
Compound class: Synthetic organic
Comment: MLN0905 is an orally bioavailable inhibitor of Polo-like kinase 1 (PLK1) with in vivo antitumour activity [1]. Despite apparent off-target binding in a kinase profile screen, none of these targets would be expected to produce the cellular and pharmacodynamic effects associated with MLN0905, and in fact the phenotype observed with MLN0905 inhibition is consistent with that observed with PLK1 knockdown by RNAi and other PLK1 inhibitors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 98.06
Molecular weight 486.18
XLogP 3.61
No. Lipinski's rules broken 0
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Canonical SMILES CN(CCCc1cnc(c(c1)Nc1ncc2c(n1)c1ccc(cc1NC(=S)C2)C(F)(F)F)C)C
Isomeric SMILES CN(CCCc1cnc(c(c1)Nc1ncc2c(n1)c1ccc(cc1NC(=S)C2)C(F)(F)F)C)C
InChI InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 12c [PMID: 22070629]
Database Links Click here for help
CAS Registry No. 1228960-69-7 (source: PubChem)
ChEMBL Ligand CHEMBL1945805
GtoPdb PubChem SID 328083504
PubChem CID 46235922
Search Google for chemical match using the InChIKey CODBZFJPKJDNDT-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CODBZFJPKJDNDT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CODBZFJPKJDNDT-UHFFFAOYSA-N