MLN-8054

Ligand id: 5696

Name: MLN-8054

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 87.47
Molecular weight 476.09
XLogP 5.56
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid
Synonyms
MLN 8054 | MLN8054
Database Links
CAS Registry No. 869363-13-3
ChEMBL Ligand CHEMBL259084
PubChem CID 11712649
RCSB PDB Ligand ZZL
Search Google for chemical match using the InChIKey HHFBDROWDBDFBR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HHFBDROWDBDFBR
Search UniChem for chemical match using the InChIKey HHFBDROWDBDFBR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HHFBDROWDBDFBR
SynPHARM 81210 (in complex with aurora kinase A)
81211 (in complex with aurora kinase A)
Comments
MLN-8054 is an ATP-competitive (Type I), reversible inhibitor of Aurora kinases A, B and C with limited selectivity for A [3].