Trimetrexate

HCID 5583

Grundinformationen

CAS
52128-35-5
Standard-SMILES
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey
NOYPYLRCIDNJJB-UHFFFAOYSA-N
Summenformel
C19H23N5O3
Durchschnittliche Molmasse
369,4 g/mol
Monoisotopische Masse
369,1800896

Überblick

Trimetrexate is a member of quinazolines. It has a role as an antifungal drug.

Namen und Bezeichner

Bevorzugter Name
Trimetrexate
IUPAC
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
Englischer Name
Trimetrexate
Summenformel
C19H23N5O3
Molmasse
369.42

Namen und Synonyme

trimetrexate52128-35-5TrimetrexatoTrimetrexatumNSC-249008NSC 249008UPN4ITI8T4DTXSID30237145-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamineNSC2490082,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine
Weitere Namen anzeigen
CI-898CI-898CI 898CI898CI-898CI8985-Methyl-6-(3,4,5-trimethoxyanilinomethyl)quinazoline-2,4-diamine5-Methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-2,4-quinazolinediamine2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-
5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)quinazoline-2,4-diamine2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolineNSC328564TrimexateHydrate, TrimetrexateRefChem:899934

Datenbank-Bezeichner

CAS
52128-35-5
PubChem CID
5583
DTXSID
DTXSID3023714
ChEMBL
CHEMBL119
ChEBI
CHEBI:9737
UNII
UPN4ITI8T4
Nikkaji
J22.060D

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,5
Polarare Oberfläche (TPSA)
118 Ų
H-Brücken-Donoren
3
H-Brücken-Akzeptoren
8
Frei drehbare Bindungen
6
Schwere Atome
27

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 2 Einträge

2

2.55

Solubility · 5 Einträge

Tan colored solid; solubility in water: > 50 mg/ml /Trimetrexate D-glucuronate/

3.09e-02 g/L

Water 1 - 2 (mg/mL)

pH 4 Acetate buffer < 1 (mg/mL)

pH 9 Acetate buffer < 1 (mg/mL)

Melting Point · 2 Einträge

215-217 °C

215 - 217 °C

Physical DescriptionSolid
Stability/Shelf Life · 1 Eintrag

Bulk: A sample stored at 60 °C for 30 days showed no decomposition (UV, HPLC). Solution: A solution in 5% methanol (0.5 mg/mL) showed no decomposition after 9 days (UV). A solution in 5% dimethylacetamide /pH 4 acetate buffer showed no decomposition after 48 hours(HPLC).

Physikochemische Eigenschaften

Schmelzpunkt
215 · 215-217 °C
Siedepunkt
647 · 647.0±65.0 °C(Predicted)
Dichte
1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
Löslichkeit
61.5 mg/mL · DMSO : ≥ 61.5 mg/mL (166.48 mM)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

Gefahrenhinweise

Other Safety InformationIMAP assessments - 2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-: Environment tier I assessment
FDA Requirements · 1 Eintrag

Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).

Hazardous Reactivities and Incompatibilities · 2 Einträge

Trimetrexate is incompatible with solutions containing chloride ions. Only dextrose 5% in water is recommended for intravenous infusion.

Trimetrexate and leucovorin must be administered separately, as a precipitate forms instantly when these 2 drugs added together.

Toxikologische Informationen

TreatmentIn the event of overdose, Trimetrexate should be stopped and leucovorin should be administered at a dose of 40 mg/m2 every 6 hours for 3 days. (L1712)
Health EffectsAntibiotic resistance
Hepatotoxicity · 1 Eintrag

When given without leucovorin protection, trimetrexate therapy is associated with a moderate rate of serum enzyme elevations, serum ALT or AST elevations above 5 times ULN in up to 20% of patients. When given with leucovorin, however, trimetrexate has fewer side effects although serum enzyme elevations can still occur. In clinical trials in patients with HIV infection and Pneumocystis jirovecii pneumonia, ALT elevations above 5 times ULN occurred in 1% to 8% of patients, but were usually no more frequent than with standard therapy using trimethoprim with sulfamethoxazole. The elevations were typically transient, without accompanying symptoms or jaundice and resolved or improved despite continuation of therapy. No instances of clinically apparent acute liver injury attributed to trimetrexate have been reported in the literature. In addition, trimetrexate has not been linked to sinusoidal obstruction syndrome or to reactivation of hepatitis B. Nevertheless, trimetrexate probably has hepatotoxic potential, but because it has limited use, is given for short periods of time and is administered with leucovorin, it has not been convincingly linked to cases of clinically apparent liver injury with jaundice.

Exposure RoutesIntravenous injection
Toxicity Summary · 1 Eintrag

In vitro studies have shown that trimetrexate is a competitive inhibitor of dihydrofolate reductase (DHFR) from bacterial, protozoan, and mammalian sources. DHFR catalyzes the reduction of intracellular dihydrofolate to the active coenzyme tetrahydrofolate. Inhibition of DHFR results in the depletion of this coenzyme, leading directly to interference with thymidylate biosynthesis, as well as inhibition of folate-dependent formyltransferases, and indirectly to inhibition of p.r.n. biosynthesis. The end result is disruption of DNA, RNA, and protein synthesis, with consequent cell death.

Signs and SymptomsThe most common side effects from antibiotics are diarrhea, nausea, vomiting. Fungal infections of the mouth, digestive tract and vagina can also occur with antibiotics

Regulatorische Informationen

FDA Requirements · 1 Eintrag

Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).

Sicherheitsdaten

Giftige Stoffe Daten
52128-35-5(Hazardous Substances Data)

Chemie und Industrie

Pharmakologische Informationen

ATC CodeP - Antiparasitic products, insecticides and repellents
Protein Binding95% (over the concentration range of 18.75 to 1000 ng/mL)
Pharmacodynamics · 1 Eintrag

Trimetrexate, a non-classical folate antagonist, is a synthetic inhibitor of the enzyme dihydrofolate reductase (DHFR). During DNA synthesis and cellular reproduction, folic acid is reduced to tetrahydrofolic acid by the enzyme folic acid reductase. By interfering with the reduction of folic acid, trimetrexate interferes with tissue cell reproduction. Generally, the most sensitive cells to the antimetabolite effect of trimetrexate are those cells which are most actively proliferating such as malignant cells, dermal epithelium, buccal and intestinal mucosa, bone marrow, fetal cells, and cells of the urinary bladder. Because the proliferation of cells in malignant tissues is greater than in most normal tissues, trimetrexate may impair the growth of the malignant tissues without causing irreversible damage to normal tissues. Due to very serious and potentially life-threatening side-effects of this drug, leucovorin must be co-administered for at least 72 hours after the last dose.

Mechanism of Action · 2 Einträge

In vitro studies have shown that trimetrexate is a competitive inhibitor of dihydrofolate reductase (DHFR) from bacterial, protozoan, and mammalian sources. DHFR catalyzes the reduction of intracellular dihydrofolate to the active coenzyme tetrahydrofolate. Inhibition of DHFR results in the depletion of this coenzyme, leading directly to interference with thymidylate biosynthesis, as well as inhibition of folate-dependent formyltransferases, and indirectly to inhibition of p.r.n. biosynthesis. The end result is disruption of DNA, RNA, and protein synthesis, with consequent cell death.

Trimetrexate binds to dihydrofolate reductase and prevents the conversion of dihydrofolate to biologically active tetrahydrofolate. It inhibits nucleic acid synthesis as a result of antithymidylate and antipurine effects.

Biological Half-Life · 2 Einträge

11 to 20 hours

The terminal elimination half-life averages 13.6 hours.

Metabolism/Metabolites · 3 Einträge

Hepatic. Preclinical data strongly suggest that the major metabolic pathway is oxidative O-demethylation, followed by conjugation to either glucuronide or the sulfate.

Trimetrexate is highly metabolized by the liver. At least 2 metabolites are excreted in urine. One metabolite has been identified a 4'-O-glucuronide conjugate of trimetrexate, which is formed as a result of oxidative O-dimethylation at the 4'-position and subsequent conjugation with glucuronic acid. About 15% of a dose is excreted in urine as unchanged trimetrexate, while another 20% apparently excreted as metabolites.

Hepatic. Preclinical data strongly suggest that the major metabolic pathway is oxidative O-demethylation, followed by conjugation to either glucuronide or the sulfate. Route of Elimination: Ten to 30% of the administered dose is excreted unchanged in the urine. Half Life: 11 to 20 hours

Verwendung und Herstellung

Uses · 2 Einträge

MEDICATION

For use, with concurrent leucovorin administration (leucovorin protection), as an alternative therapy for the treatment of moderate-to-severe <i>Pneumocystis carinii</i> pneumonia (PCP) in immunocompromised patients, including patients with the acquired immunodeficiency syndrome (AIDS). Also used to treat several types of cancer including colon cancer.

General Manufacturing InformationLipophilic dihydrofolate reductase structurally related to methotrexate, with antimicrobial and antitumor activity.
Anwendungen · 2 Einträge

BeschreibungTrimetrexate (TMQ) has been approved for the treatment of Pneumocystis carinii in patients with AIDS and also exhibits antiprotozoal activity against Trypanosoma cruzi . The drug is available as a single-ingredient medication, but it can be administered along with folinic acid in much the same way that methotrexate is administered with calcium leucovorin in cancer chemotherapy. Trimetrexate is a derivative of methotrexate.

VerwendenTrimetrexate is an FDA-approved drug which selectively inhibits Streptococcus mutans through targeting dihydrofolate reductase (DHFR).

Anbieter24 Anbieter

北京华美互利生物化工010-56205725 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]

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