ALISERTIB

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Synonyms
Status
Molecule Category Free-form
UNII T66ES73M18
EPA CompTox DTXSID30145539

Structure

InChI Key ZLHFILGSQDJULK-UHFFFAOYSA-N
Smiles COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChI
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClFN4O4
Molecular Weight 518.93
AlogP 5.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 105.93
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora-A inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 0.04-396.5 - 0.3 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 320 - - -
Ion channel Ligand-gated ion channel GABA-A receptor
- 490 - - -
Other nuclear protein
- 1.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
40.89 0.04-740 - - -
Mus musculus
- 1 - 0.3 -

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 125628
ChEMBL CHEMBL483158
DrugBank DB05220
FDA SRS T66ES73M18
Guide to Pharmacology 7790
PDB A5B
PharmGKB PA166165015
PubChem 24771867
SureChEMBL SCHEMBL855823
ZINC ZINC000040939534
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