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
Thumb
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
PropertyValueSource
logP6.07ChemAxon
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.3 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity135.33 m3·mol-1ChemAxon
Polarizability46.34 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon