Piritrexim isethionateProduct ingredient for Piritrexim

Name
Piritrexim isethionate
Drug Entry
Piritrexim

Piritrexim has been used in trials studying the treatment of Bladder Cancer, Urethral Cancer, and Transitional Cell Cancer of the Renal Pelvis and Ureter.

Accession Number
DBSALT002395
Structure
Synonyms
Not Available
UNII
V77I71FH72
CAS Number
79483-69-5
Weight
Average: 451.5
Monoisotopic: 451.152554719
Chemical Formula
C19H25N5O6S
InChI Key
IOEMETRLOWNXGW-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N5O2.C2H6O4S/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16;3-1-2-7(4,5)6/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22);3H,1-2H2,(H,4,5,6)
IUPAC Name
2-hydroxyethane-1-sulfonic acid; 6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILES
OCCS(O)(=O)=O.COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N)C3=C2C)=C1
ChemSpider
49107
ChEMBL
CHEMBL1712863
Predicted Properties
PropertyValueSource
Water Solubility0.064 mg/mLALOGPS
logP2.23ALOGPS
logP2.44Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.06Chemaxon
pKa (Strongest Basic)2.66Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.17 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.58 m3·mol-1Chemaxon
Polarizability34.17 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon