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
- External Links
- ChemSpider
- 49107
- ChEMBL
- CHEMBL1712863
- Predicted Properties
Property Value Source Water Solubility 0.064 mg/mL ALOGPS logP 2.23 ALOGPS logP 2.44 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 16.06 Chemaxon pKa (Strongest Basic) 2.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.17 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.58 m3·mol-1 Chemaxon Polarizability 34.17 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon