Piritrexim Isethionate
Basic information
- CAS
79483-69-5- Standard SMILES
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1.O=S(=O)(O)CCO- InChIKey
IOEMETRLOWNXGW-UHFFFAOYSA-N- Molecular formula
- C19H25N5O6S
- Average molar mass
- 451.5 g/mol
- Monoisotopic mass
- 451.15255471
Overview
Piritrexim Isethionate is the isethionate salt of piritrexim, a synthetic antifolate agent with antiparasitic, antipsoriatic and antitumor properties. Piritrexim inhibits the enzyme dihydrofolate reductase enzyme, thereby disrupting folate metabolism and DNA synthesis and cell division.
Names & identifiers
- Preferred name
- Piritrexim Isethionate
- IUPAC
- 6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2-hydroxyethanesulfonic acid
- English name
- Isethionate
- Molecular formula
- C2H6O4S
- Molecular weight
- 126.13164
Names & synonyms
PIRITREXIM ISETHIONATEBW 301U isethionate79483-69-5Piritrexim isethionate [USAN]BW-301U IsethionateDRG-0037NSC-351521Piritrexim isetionateUNII-V77I71FH72V77I71FH72Piritrexim isethionate (USAN)PIRITREXIM ISETHIONATE [MI]
Show more names
NSC351521PIRITREXIM ISETIONATE [MART.]NSC 3515212,4-Diamino-6-(2,5-dimethoxybenzyl)-5-methylpyrido(2,3-d)pyrimidine mono(2-hydroxyethanesulfonate)PIRITREXIM ISETHIONATE [WHO-DD]Pyrido(2,3-d)pyrimidine-2,4-diamine, 6-((2,5-dimethoxyphenyl)methyl)-5-methyl-, mono(2-hydroxyethanesulfonate)PIRITREXIM ISETIONATE (MART.)2,4-DIAMINO-6-(2,5-DIMETHOXYBENZYL)-5-METHYLPYRIDO(2,3-D)PYRIMIDINE MONO(2-HYDROXYETHANESULPHONATE)
Database identifiers
- CAS
79483-69-5- PubChem CID
- 54368
- DTXSID
DTXSID101000531- ChEMBL
CHEMBL1712863- UNII
- V77I71FH72
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 530
Physicochemical properties
- FDA UNII
- 77 I71FH72 · V77I71FH72
- Toxicity
- 50 orally · LD50 orally in rats: 1168 mg/kg (Sigel)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orally in rats: 1168 mg/kg (Sigel)
Chemistry & industry
Applications
DescriptionIsothionate is a new anti-tumour drug, also known as 6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3- d]pyrimidine-2,4-diamine mono-2-hydroxyethanesulfonate, with the formula C17H19N5O2, it can inhibit dihydrofolate reductase (DHFR).
UsesAntiproliferative agent.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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