Brequinar sodiumProduct ingredient for Brequinar

Name
Brequinar sodium
Drug Entry
Brequinar
Accession Number
DBSALT002498
Structure
Synonyms
Not Available
UNII
49EEF6HRUS
CAS Number
96201-88-6
Weight
Average: 397.357
Monoisotopic: 397.0890293
Chemical Formula
C23H14F2NNaO2
InChI Key
PZOHOALJQOFNTB-UHFFFAOYSA-M
InChI
InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1
IUPAC Name
sodium 6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylate
SMILES
[Na+].CC1=C(C([O-])=O)C2=CC(F)=CC=C2N=C1C1=CC=C(C=C1)C1=CC=CC=C1F
ChemSpider
51421
ChEMBL
CHEMBL300058
Predicted Properties
PropertyValueSource
Water Solubility0.000709 mg/mLALOGPS
logP5.43ALOGPS
logP6.27Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.38Chemaxon
pKa (Strongest Basic)0.75Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area53.02 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.45 m3·mol-1Chemaxon
Polarizability37.97 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon