ALISERTIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T66ES73M18

Structure
InChI Key ZLHFILGSQDJULK-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase Aurora-A inhibitor PubMed
Primary Target
aurora kinase A
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 0-100 - 0 -
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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma, T-Cell, Peripheral 3 D016411 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Lymphoma, Follicular 1 D008224 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neuroblastoma 1 D009447 ClinicalTrials
Burkitt Lymphoma 1 D002051 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Head and Neck Neoplasms 1 D006258 ClinicalTrials
Lymphoma, Mantle-Cell 1 D020522 ClinicalTrials
Digestive System Neoplasms 1 D004067 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 125628
ChEMBL CHEMBL483158
DrugBank DB05220
EPA CompTox DTXSID30145539
FDA SRS T66ES73M18
Guide to Pharmacology 7790
PDB A5B
PharmGKB PA166165015
PubChem 24771867
SureChEMBL SCHEMBL855823
ZINC ZINC000040939534
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