Pemetrexed - ≥99% , GAR transformylase inhibitor, CAS No.150399-23-8, GAR transformylase inhibitor

CAS: 150399-23-8 Cat. No.: P129841 分子式: C₂₀H₁₉N₅Na₂O₆ 分子量: 471.37 EC番号: 604-733-2

GRADE & PURITY ≥99%

Synonyms

CAS-150399-23-8 | Pemetrexed Disodium is known as a Thymidylate synthase inhibitor. | PEMETREXED DISODIUM [USP MONOGRAPH] | AC-1326 | EX-A836 | s1135 | UNII-2PKU919BA9 | LY231514 disodium | HMS1791H16 | L-Glutamic acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

An inhibitor of TS, DHFR and GARFT.

Specifications

同義語

CAS-150399-23-8 | Pemetrexed Disodium is known as a Thymidylate synthase inhibitor. | PEMETREXED DISODIUM [USP MONOGRAPH] | AC-1326 | EX-A836 | s1135 | UNII-2PKU919BA9 | LY231514 disodium | HMS1791H16 | L-Glutamic acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-

仕様と純度

≥99%

生化学的・生理学的メカニズム

Antifolate agent. Folic acid analog. Competitive thymidylate synthase, dihydrofolate reductase and glycinamide ribonucleotide formyltransferase inhibitor. Shows potent activity against CNS malignancies in vivo.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

GAR transformylase inhibitor

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥99%

名前と識別子

パブケム・シド

504773286

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504773286

カノニカル・スマイル

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

InChIKey

NYDXNILOWQXUOF-GXKRWWSZSA-L

INCHI

1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1

異性体SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]

分子量

471.37

Reaxy-Rn

19326742

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19326742&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Glutamic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: Hippuric acids N-acyl-alpha amino acids Pyrrolo[2,3-d]pyrimidines Benzoyl derivatives Aminopyrimidines and derivatives Pyrimidones Substituted pyrroles Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic zwitterions Organopnictogen compounds Carbonyl compounds Primary amines Organic sodium salts Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Benzamide - Pyrrolo[2,3-d]pyrimidine - Benzoic acid or derivatives - Pyrrolopyrimidine - Benzoyl - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Substituted pyrrole - Benzenoid - Dicarboxylic acid or derivatives - Pyrrole - Vinylogous amide - Heteroaromatic compound - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Azacycle - Organic alkali metal salt - Carboxylic acid - Organoheterocyclic compound - Organic salt - Organic oxygen compound - Organic sodium salt - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BGC-823 (3035 Activities)

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HL-60 (67320 Activities)

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OVCAR-3 (48710 Activities)

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SGC-7901 (2773 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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SMMC-7721 (5516 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GES1 (603 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L02 (4864 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO Water 94 mg/mL Ethanol
• 分子量: 471.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 471.113 Da
• Monoisotopic Mass: 471.113 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 737.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 150399-23-8, the molecular formula is C20H19N5Na2O6, and the molecular weight is 471.37 g/mol. InChIKey NYDXNILOWQXUOF-GXKRWWSZSA-L.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.