NSC 668036 - ≥98%(HPLC) , CAS No.144678-63-7

CAS: 144678-63-7 Cat. No.: N286922 분자식: C₂₁H₃₆N₂O₉ 분자량: 460.52

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-(2S)-2-hydroxy-3-methylbutanoyl-L-alanine-(1S)-1-carboxy-2-methylpropyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-(2S)-2-hydroxy-3-methylbutanoyl-L-alanine-(1S)-1-carboxy-2-methylpropyl ester

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Wnt signaling inhibitor. Binds the PDZ domain of the Dishevelled (Dvl) protein. Inhibits proliferation, migration and TGF-β-induced differentiation of fibroblastsin vitro. Reduces severity of pulmonary fibrosis in a mouse model.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

CC(C)C(C(=O)NC(C)C(=O)OC(C(C)C)C(=O)O)OC(=O)C(C)NC(=O)OC(C)(C)C

IUPAC Name

3-methyl-2-[2-[[3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]butanoyl]amino]propanoyloxy]butanoic acid

InChIKey

IPICFSFUAKDZEI-UHFFFAOYSA-N

INCHI

1S/C21H36N2O9/c1-10(2)14(30-19(28)13(6)23-20(29)32-21(7,8)9)16(24)22-12(5)18(27)31-15(11(3)4)17(25)26/h10-15H,1-9H3,(H,22,24)(H,23,29)(H,25,26)

이성체 SMILES

CC(C)C(C(=O)NC(C)C(=O)OC(C(C)C)C(=O)O)OC(=O)C(C)NC(=O)OC(C)(C)C

분자량

460.52

Reaxy-Rn

15025672

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15025672&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alanine and derivatives Tricarboxylic acids and derivatives N-acyl amines Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Depsipeptide - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Carbamic acid ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.
• 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)

ACHN (49357 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-OV-3 (52876 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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SF-268 (49410 Activities)

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SNB-75 (44215 Activities)

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NCI-H226 (44470 Activities)

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NCI-H522 (44358 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 46.05, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 46.05, Max Conc. mM: 100
• 분자량: 460.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 460.242 Da
• Monoisotopic Mass: 460.242 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 698.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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. 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 144678-63-7, the molecular formula is C21H36N2O9, and the molecular weight is 460.52 g/mol. InChIKey IPICFSFUAKDZEI-UHFFFAOYSA-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.