MLN-8054

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: BX854EHD63

Structure
InChI Key HHFBDROWDBDFBR-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase Aurora-A inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 4800 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 1700-1700 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 190-190 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - 8 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- 28000 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 4800 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 2300-2300 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 1-310 26-26 7 22
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- 20500 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- 53000 410-410 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 3700-3700 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 1400-1400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 450-3600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 2400-2400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 3100-3100 - 59
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- - 9000-9000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 4200-4200 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 3200-6400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 1000-1000 - 65
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - 2000-2000 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 4400-4400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - 1200-1300 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 794 9500 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- - 3100-3100 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 3200 68-68 - 80
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - 3100-3100 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 1600-1600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - - - 68
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - 1000-1000 - -
Ion channel Ligand-gated ion channel GABA-A receptor
- 330 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Colonic Neoplasms 1 D003110 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 91366
ChEMBL CHEMBL259084
DrugBank DB13061
EPA CompTox DTXSID10235987
FDA SRS BX854EHD63
Guide to Pharmacology 5696
PDB ZZL
SureChEMBL SCHEMBL621589
ZINC ZINC000018825334
CONTENTS