Gavestinel - ≥98%(HPLC) , CAS No.153436-38-5

CAS: 153436-38-5 Cat. No.: G288071 분자식: C₁₈H₁₁Cl₂N₂O₃Na 분자량: 397.19 PubChem CID: 16759177

GRADE & PURITY ≥98%(HPLC)

Synonyms

HMS3413I04 | 4,6-Dichloro-3-((E)-2-phenylcarbamoyl-vinyl)-1H-indole-2-carboxylic acid sodium salt | SCHEMBL36767 | Gavestinel sodium | NCGC00092380-01 | 4,6-DICHLORO-3-[(1E)-3-OXO-3-(PHENYLAMINO)-1-PROPENYL]-1H-INDOLE-2-CARBOXYLIC ACID SODIUM SALT | J-009

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

Product description

Gavestinel (GV 150526) is a potent, selective, orally active and non-competitive antagonist of NMDA receptor. Gavestinel binds to the glycine site of the NMDA receptor, with a pKi of 8.5. Gavestinel can be used for the research of acute ischemic stroke.

Specifications

동의어

HMS3413I04 | 4,6-Dichloro-3-((E)-2-phenylcarbamoyl-vinyl)-1H-indole-2-carboxylic acid sodium salt | SCHEMBL36767 | Gavestinel sodium | NCGC00092380-01 | 4,6-DICHLORO-3-[(1E)-3-OXO-3-(PHENYLAMINO)-1-PROPENYL]-1H-INDOLE-2-CARBOXYLIC ACID SODIUM SALT | J-009

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Highly potent and selective non-competitive antagonist acting at the strychnine-insensitive glycine binding site of the NMDA receptor-channel complex (Kd= 0.8 nM). Displays > 1000-fold selectivity over NMDA, AMPA and kainate binding sites. Orally bioavail

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504768526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768526
• 정식 스마일: C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)[O-].[Na+]
• IUPAC Name: sodium;3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
• InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
• INCHI: 1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11;/h1-9,22H,(H,21,23)(H,24,25);/q;+1/p-1/b7-6+
• 이성체 SMILES: C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)[O-].[Na+]
• PubChem CID: 16759177
• 분자량: 397.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Anilides Indoles Pyrrole 2-carboxylic acids N-arylamides Substituted pyrroles Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic metal halides Organic sodium salts Hydrocarbon derivatives Organic zwitterions Organochlorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Anilide - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - N-arylamide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Organic metal halide - Organic alkali metal salt - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic salt - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic sodium salt - Organic oxygen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

관련 대상(인간)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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관련 대상(비인간)

Cruzipain (33337 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Grin1 Glutamate NMDA receptor (6467 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 15.89, Max Conc. mM: 40
• 감도: Moisture sensitive
• 분자량: 397.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 396.004 Da
• Monoisotopic Mass: 396.004 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 153436-38-5, the molecular formula is C18H11Cl2N2NaO3, and the molecular weight is 397.19 g/mol. InChIKey GRSDSTMFQHAESM-UHDJGPCESA-M.

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.