MLN8054 sodiumProduct ingredient for MLN8054
- Name
- MLN8054 sodium
- Drug Entry
- MLN8054
MLN8054 has been used in trials studying the treatment of Colon Neoplasm, Breast Neoplasm, Bladder Neoplasm, Pancreatic Neoplasm, and Advanced Malignancies.
- Accession Number
- DBSALT002432
- Structure
Structure for MLN8054 sodium (DBSALT002432)
- Synonyms
- Not Available
- External IDs
- MLN8054 sodium
- UNII
- 931G05H22J
- CAS Number
- 869366-15-4
- Weight
- Average: 498.85
Monoisotopic: 498.067104 - Chemical Formula
- C25H14ClF2N4NaO2
- InChI Key
- CPUPAOAXNTYRQJ-UHFFFAOYSA-M
- InChI
- InChI=1S/C25H15ClF2N4O2.Na/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);/q;+1/p-1
- IUPAC Name
- sodium 4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoate
- SMILES
- [Na+].[O-]C(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1
- External Links
- ChemSpider
- 32698687
- ChEMBL
- CHEMBL3586469
- Predicted Properties
Property Value Source logP 6.07 Chemaxon pKa (Strongest Acidic) 4.59 Chemaxon pKa (Strongest Basic) 2.73 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 90.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 135.33 m3·mol-1 Chemaxon Polarizability 46.34 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon