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
SMILES / InChI / InChIKey
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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)
InChI Key HHFBDROWDBDFBR-UHFFFAOYSA-N
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[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid
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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
RCSB PDB Ligand ZZL
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SynPHARM 81210 (in complex with aurora kinase A)
81211 (in complex with aurora kinase A)