CAS No.82952-64-5,Trimetrexate glucuronate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	82952-64-5
Name:	Trimetrexate glucuronate

Formula:	C₁₉H₂₃N₅O₃^.C₆H₁₀O₇
Molecular Weight:	563.565
Synonyms:	Neutrexin;Trimetrexate glucuronate [USAN];Trimetrexate D-glucuronate;D-Glucuronic acid, compd. with 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine (1:1);2,4-Quinazolinediamine, 5-methyl-6-[[ (3, 4,5-trimethoxyphenyl)amino]methyl]-,mono-D-glucuronate;CI 898;6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine;D-Glucuronic acid,compd. with 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]- methyl]-2,4-quinazolinediamine (1:1);CI-898;5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine; (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid;5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine; 2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid;5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine;D-Glucuronic acid, compd. with 5-methyl-6-[[ (3,4, 5-trimethoxyphenyl)amino]methyl]-2,4-quinazolinediamine (1:1);52128-35-5;2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline mono-D-glucuronate;6-(((3,4,5-Trimethoxyphenyl)amino)methyl)-5-methyl-2,4-quinazolinediamine glucuronate;Trimetrexate glucuronic acid salt;2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-, mono-D-glucuronate;
Density:	1.305 g/cm³
Boiling Point:	647 °C at 760 mmHg
Flash Point:	345.1 °C
PSA:	244.99000
LogP:	0.84680

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Specification

The cas register number of Trimetrexate glucuronate is 82952-64-5. It also can be called as 5-Methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine D-glucuronate and the IUPAC Name about this chemical is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine; (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid. Classification Code about this chemical is Antineoplastic, Drug / Therapeutic Agent, Human Data and Mutation data.

Physical properties about Trimetrexate glucuronate are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.18; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.21; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.19Å²; (13)Enthalpy of Vaporization: 95.41 kJ/mol; (14)Vapour Pressure: 1.26E-16 mmHg at 25°C.

Trimetrexate glucuronate is a nonclassical folic acid inhibitor through its inhibition of the enzyme dihydrofolate reductase. It is being tested for efficacy as an antineoplastic agent and as an antiparasitic agent against PNEUMOCYSTIS PNEUMONIA in AIDS patients. Myelosuppression is its dose-limiting toxic effect. In addition, this chemical is an orphan drug and AIDS drug and it can be used for treatment of Pneumocytis carinii pneumonia in patients with AIDS.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.n3c1c(c(c(cc1)CNc2cc(OC)c(OC)c(OC)c2)C)c(nc3N)N
(2)InChI: InChI=1/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
(3)InChIKey: ZCJXQWYMBJYJNB-LRDBBFHQBP
(4)Std. InChI: InChI=1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
(5)Std. InChIKey: ZCJXQWYMBJYJNB-LRDBBFHQSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	LDLo	intravenous	2027ug/kg (2.027mg/kg)	VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION GASTROINTESTINAL: OTHER CHANGES BLOOD: THROMBOCYTOPENIA	Cancer Research. Vol. 47, Pg. 3303, 1987.
human	TDLo	intravenous	4054mg/kg/3W- (4054mg/kg)	BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE	Cancer Research. Vol. 47, Pg. 3303, 1987.
rat	LDLo	intravenous	60mg/kg (60mg/kg)		Fundamental and Applied Toxicology. Vol. 18, Pg. 115, 1992.