MLN-8054

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Synonyms
Status
Molecule Category Free-form
UNII BX854EHD63
EPA CompTox DTXSID10235987

Structure

InChI Key HHFBDROWDBDFBR-UHFFFAOYSA-N
Smiles O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H15ClF2N4O2
Molecular Weight 476.87
AlogP 5.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 87.47
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora-A inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 8.1-190 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - 8 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 1-310 6.5-43 7 22
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - 410-410 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 450-940 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 440-730 - 59
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 330-580 - 65-71
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 794.33 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 68-800 - 80
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - 730-730 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 300-300 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - - - 68
Ion channel Ligand-gated ion channel GABA-A receptor
- 330 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-860 6.5-820 - 22
Mus musculus
- 4-172 - 7 -

Target Conservation

Protein: Serine/threonine-protein kinase Aurora-A
Description: Aurora kinase A
Organism : Homo sapiens
O14965 ENSG00000087586

Related Entries

Cross References

Resources Reference
ChEBI 91366
ChEMBL CHEMBL259084
DrugBank DB13061
FDA SRS BX854EHD63
Guide to Pharmacology 5696
PDB ZZL
SureChEMBL SCHEMBL621589
ZINC ZINC000018825334
CONTENTS