MLN-8054   Click here for help

GtoPdb Ligand ID: 5696

Synonyms: MLN 8054 | MLN8054
PDB Ligand
Compound class: Synthetic organic
Comment: MLN-8054 is an ATP-competitive (Type I), reversible inhibitor of Aurora kinases A, B and C with limited selectivity for A [3].
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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 4
Topological polar surface area 87.47
Molecular weight 476.09
XLogP 5.36
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
Isomeric SMILES Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid
Synonyms Click here for help
MLN 8054 | MLN8054
Database Links Click here for help
CAS Registry No. 869363-13-3
ChEMBL Ligand CHEMBL259084
GtoPdb PubChem SID 178102323
PubChem CID 11712649
Search Google for chemical match using the InChIKey HHFBDROWDBDFBR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HHFBDROWDBDFBR
SynPHARM 81210 (in complex with aurora kinase A)
81211 (in complex with aurora kinase A)
UniChem Compound Search for chemical match using the InChIKey HHFBDROWDBDFBR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HHFBDROWDBDFBR-UHFFFAOYSA-N