EP1013 , CAS No.223568-55-6

CAS: 223568-55-6 Cat. No.: E647027 분자식: C₁₈H₂₃FN₂O₆ 분자량: 382.38 PubChem CID: 9907987

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

EP1013 (F1013) is a broad-spectrum caspase selective inhibitor, used in the research of type 1 diabetes

In Vivo

EP1013 (1, 3, 10 mg/kg) significantly improves marginal islet mass function. Two animals in the 10 mg/kg EP1013 treatment group exhibit primary islet graft nonfunction, but the diabetes reversal\nrate for this group is not significantly different from the 3 mg/kg EP1013, 1 mg/kg EP1013, or 10 mg/kg zVAD groups. EP1013 therapy enhances functional syngeneic islet mass and promotes longevity of islet graft function . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Caspase

사양

생화학 및 생리적 메커니즘

EP1013 (F1013) is a broad-spectrum caspase selective inhibitor, used in the research of type 1 diabetes.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC(C)C(C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)OCC1=CC=CC=C1

IUPAC Name

(3S)-5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid

InChIKey

LYBWGROBJJXCJJ-BBRMVZONSA-N

INCHI

1S/C18H23FN2O6/c1-11(2)16(17(25)20-13(8-15(23)24)14(22)9-19)21-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t13-,16-/m0/s1

이성체 SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)OCC1=CC=CC=C1

PubChem CID

9907987

MeSH 용어

benzyloxycarbonyl-valyl-aspartic acid fluoromethyl ketone;EP1013;F573 compound;MX1013;N-benzyloxycabonyl-Val Asp-fluoromethyl ketone;Z-VD-FMK;zVD-FMK

분자량

382.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Valine and derivatives Alpha amino acid amides Beta amino acids and derivatives Benzyloxycarbonyls Gamma-keto acids and derivatives N-acyl amines Carbamate esters Alpha-haloketones Secondary carboxylic acid amides Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - Valine or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - Benzyloxycarbonyl - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Gamma-keto acid - Fatty acyl - Benzenoid - N-acyl-amine - Keto acid - Fatty amide - Monocyclic benzene moiety - Alpha-haloketone - Carbamic acid ester - Secondary carboxylic acid amide - Carbonic acid derivative - Ketone - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (261.52 mM; Need ultrasonic)
• 분자량: 382.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 382.154 Da
• Monoisotopic Mass: 382.154 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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