AE-3763 - ≥98% , CAS No.291778-77-3

CAS: 291778-77-3 Cat. No.: A651980 Molecular Weight: 549.54 PubChem CID: 9807572

GRADE & PURITY ≥98%

Synonyms

tripeptide-based inhibitor, 14v | SCHEMBL6588149 | DHQQXRRWRZFGDW-WBAXXEDZSA-N | F7YC3C4YFS | AE3763 | AE-3763 | 2-(3-(2-(((1S)-2-Methyl-1-((2S)-2-(((1S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)carbamoyl)pyrrolidine-1-carbonyl)propyl)amino)-2-oxo-ethyl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AE-3763 is a peptide-based human neutrophil elastase inhibitor with an IC 50 of 29 nM.

In Vitro

AE-3763 exhibits potent in vitro inhibitory activity against human neutrophil elastase as well as extremely high solubility and stability in water. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Edema and leukocytes infiltration into the lung are significantly inhibited by infusion of AE-3763. AE3763 significantly improves survival rate by 24 h in a mouse model of fatal shock associated with multiple organ dysfunction. AE-3763 dose-dependently prevents hemorrhage when given intravenously by infusion (ED 50 : 0.42 mg/kg/h) or by bolus injection (1.2 mg/kg). With regard to the toxicity of AE-3763 in mice, the results of a preliminary study have shown no overt toxic effect even at the high dose of 300 mg/kg, iv . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 29 nM (Human neutrophil elastase)

Specifications

Synonyms

tripeptide-based inhibitor, 14v | SCHEMBL6588149 | DHQQXRRWRZFGDW-WBAXXEDZSA-N | F7YC3C4YFS | AE3763 | AE-3763 | 2-(3-(2-(((1S)-2-Methyl-1-((2S)-2-(((1S)-3, 3, 3-trifluoro-1-isopropyl-2-oxo-propyl)carbamoyl)pyrrolidine-1-carbonyl)propyl)amino)-2-oxo-ethyl)-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

AE-3763 is a peptide-based human neutrophil elastase inhibitor with an IC 50 of 29 nM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)CN2CCN(C2=O)CC(=O)O
• IUPAC Name: 2-[3-[2-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetic acid
• InChIKey: DHQQXRRWRZFGDW-WBAXXEDZSA-N
• INCHI: 1S/C23H34F3N5O7/c1-12(2)17(19(35)23(24,25)26)28-20(36)14-6-5-7-31(14)21(37)18(13(3)4)27-15(32)10-29-8-9-30(22(29)38)11-16(33)34/h12-14,17-18H,5-11H2,1-4H3,(H,27,32)(H,28,36)(H,33,34)/t14-,17-,18-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN2CCN(C2=O)CC(=O)O
• Alternate CAS: 291778-77-3
• PubChem CID: 9807572
• MeSH Entry Terms: AE-3763;N-((3-(carboxymethyl)-2-oxoimidazolidin-1-yl)acetyl)-l-valyl-N-((3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)-l-prolinamide
• Molecular Weight: 549.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides N-acylpyrrolidines Pyrrolidinecarboxamides Imidazolidinones Tertiary carboxylic acid amides Alpha-haloketones Secondary carboxylic acid amides Ureas Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Imidazolidinone - Alpha-haloketone - Imidazolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Urea - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

Associated Targets(Human)

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 16.67 mg/mL (30.33 mM; Need ultrasonic)
• Molecular Weight: 549.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 549.241 Da
• Monoisotopic Mass: 549.241 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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