Alisertib sodiumProduct ingredient for Alisertib
- Name
- Alisertib sodium
- Drug Entry
- Alisertib
Alisertib is a novel aurora A kinase inhibitor under investigation for the treatment of various forms of cancer.
- Accession Number
- DBSALT002940
- Structure
Structure for Alisertib sodium (DBSALT002940)
- Synonyms
- Alisertib sodium
- External IDs
- MLN8237-004
- UNII
- T76P158V9D
- CAS Number
- 1208255-63-3
- Weight
- Average: 558.93
Monoisotopic: 558.1082199 - Chemical Formula
- C27H21ClFN4NaO5
- InChI Key
- WLPXWQKMVACWII-UHFFFAOYSA-M
- InChI
- InChI=1S/C27H20ClFN4O4.Na.H2O/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);;1H2/q;+1;/p-1
- IUPAC Name
- sodium 4-{[13-chloro-10-(2-fluoro-6-methoxyphenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,9,12,14-heptaen-4-yl]amino}-2-methoxybenzoate hydrate
- SMILES
- O.[Na+].COC1=C(C=CC(NC2=NC3=C(CN=C(C4=C3C=CC(Cl)=C4)C3=C(OC)C=CC=C3F)C=N2)=C1)C([O-])=O
- External Links
- ChemSpider
- 28528982
- ChEMBL
- CHEMBL2103871
- Predicted Properties
Property Value Source Water Solubility 0.00145 mg/mL ALOGPS logP 5.47 ALOGPS logP 5.5 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 4.28 Chemaxon pKa (Strongest Basic) 3.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 108.76 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 148.04 m3·mol-1 Chemaxon Polarizability 51.54 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon