plevitrexed - Moligand™ , Inhibitor of thymidylate synthetase, CAS No.153537-73-6, Inhibitor of thymidylate synthetase

CAS: 153537-73-6 Cat. No.: P612868 分子式: C₂₆H₂₅FN₈O₄ 分子量: 532.53

GRADE & PURITY Moligand™

Synonyms

(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-4-(1H-tetrazol-5-yl)-butyric acid | (2S)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazo

Storage

Room temperature

Specifications

同義語

(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-4-(1H-tetrazol-5-yl)-butyric acid | (2S)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazo

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of thymidylate synthetase

名前と識別子

カノニカル・スマイル

CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C

IUPAC Name

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

InChIKey

IEJSCSAMMLUINT-NRFANRHFSA-N

INCHI

1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1

異性体SMILES

CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C

分子量

532.53

Reaxy-Rn

27317951

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27317951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids 2-halobenzoic acids and derivatives Aminobenzamides Quinazolines Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aralkylamines Pyrimidones Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Tetrazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Acetylides Carbonyl compounds Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Diazanaphthalene - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Quinazoline - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Pyrimidone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Vinylogous amide - Tetrazole - Vinylogous halide - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Amino acid - Carboxamide group - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Acetylide - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• External Descriptors: Not available

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 (1 Activities)

Discover Target: TYMS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

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）

L1210 (27553 Activities)

Explore this target

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

L1210 (RD1694) (36 Activities)

Explore this target

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

• 分子量: 532.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 532.198 Da
• Monoisotopic Mass: 532.198 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1000.000
• 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: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 153537-73-6, the molecular formula is C26H25FN8O4, and the molecular weight is 532.53 g/mol. InChIKey IEJSCSAMMLUINT-NRFANRHFSA-N.

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.