Bromo-willardiine , CAS No.19772-78-2

CAS: 19772-78-2 Cat. No.: B668110 分子式: C₇H₈BrN₃O₄ 分子量: 278.06

Synonyms

BROMO-WILLARDIINE|5-Bromowillardiine|2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID|BWD|5-Bromo-S-willardiine|3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-l-alanine|(2S)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid|(S)-2-Amino-3-(5-bromo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid|(S)-2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid|1(2H)-Pyrimidinepropanoic acid, alpha-amino-5-bromo-3,4-dihydro-2,4-dioxo-, (S)-|(2S)-2-AMINO-3-(5-BROMO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)PROPANOIC ACID|1(2H)-PYRIMIDINEPROPANOIC ACID, .ALPHA.-AMINO-5-BROMO-3,4-DIHYDRO-2,4-DIOXO-, (.ALPHA.S)-

Storage

Room temperature

仕様

同義語

BROMO-WILLARDIINE | 5-Bromowillardiine | 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID | BWD | 5-Bromo-S-willardiine | 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-l-alanine | (2S)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid | (S)-2-Amino-3-(5-bromo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl) もっと見る

保管条件

Room temperature

製品の性質

ALogP

-3.5

名前と識別子

カノニカル・スマイル

C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br

IUPAC Name

(2S)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid

InChIKey

AEKIJKSVXKWGRJ-BYPYZUCNSA-N

INCHI

1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

異性体SMILES

C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br

分子量

278.06

Reaxy-Rn

7817208

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7817208&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 Alpha amino acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Pyrimidones Halopyrimidines Aryl bromides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Amino acids Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organobromides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Amino acid - Urea - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: organobromine compound - non-proteinogenic L-alpha-amino acid - L-alanine derivative

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）

GRIA4 Tclin Glutamate receptor 4 (1 Activities)

Discover Target: GRIA4

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

GRIK5 Tclin Glutamate receptor ionotropic, kainate 5 (1 Activities)

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

GRIA2 Tclin Glutamate receptor 2 (1 Activities)

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

GRIA1 Tclin Glutamate receptor 1 (1 Activities)

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

GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)

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

GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)

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

GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 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）

Gria4 Glutamate receptor ionotropic, AMPA 4 (112 Activities)

Discover Target: Gria4

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作用メカニズム

化学的性質と物理的性質

• 分子量: 278.060 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 276.97 Da
• Monoisotopic Mass: 276.97 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 354.000
• 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