 Home > Encyclopedia > Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1)

Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1)

Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1) structure

CAS No:
41191-04-2
Formula:
C21H25ClN6O2.C2H6O3S
Chemical Name:
Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1)
Synonyms:
Ethanesulfonic acid,compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1);Benzamide,3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethyl-,monoethanesulfonate;1-[3-Chloro-4-(m-dimethylcarbamoylbenzyloxy)phenyl]-4,6-diamino-1,2-dihydro-2,2-dimethyl-s-triazine ethanesulfonate;Triazinate;NSC 139105;Baker's Antifol;Soluble baker's antifol;50508-16-2;52756-68-0

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Description

Triazinate is a synthetic dihydrotriazine derivative with antineoplastic properties. As an antifolate agent related to methotrexate (MTX), triazinate inhibits the enzyme dihydrofolate reductase (DHFR), resulting in decreased tetrahydrofolate production and interference with thymidylate synthesis. Unlike MTX, this agent is not converted to polyglutamate forms. Triazinate also inhibits the transport of folates and may be selectively toxic to MTX-resistant tumor cells. (NCI04)

Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1) Basic Attributes

Molecular Weight：

539.0 g/mol

Exact Mass：

538.1765170 g/mol

UNII：

DD99Y262WC

NSC Number：

139105

NCI Thesaurus Code：

C1258

Characteristics

PSA：

172 Å²

Drug Information

MeSH：

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)|Inhibitors of the enzyme, dihydrofolate reductase (TETRAHYDROFOLATE DEHYDROGENASE), which converts dihydrofolate (FH2) to tetrahydrofolate (FH4). They are frequently used in cancer chemotherapy. (From AMA, Drug Evaluations Annual, 1994, p2033) (See all compounds classified as Folic Acid Antagonists.)

MeSH Entry Terms：

alpha-(2-chloro-4-(4,6-diamino-2,2-dimethyl-s-trizin-1(2H)-yl)phenoxy)-N,N-dimethyl-m-toluamide ethanesulfonic acid

Computed Properties

Molecular Weight:539.0
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:538.1765170
Monoisotopic Mass:538.1765170
Topological Polar Surface Area:172
Heavy Atom Count:36
Complexity:800
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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Guide of Ethanesulfonic acid, compd. with 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethylbenzamide (1:1)

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties
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