ALLN - ≥95% , CAS No.110044-82-1

CAS: 110044-82-1 Cat. No.: A274819 Molecular Weight: 383.54 EC Number: 805-362-0

GRADE & PURITY ≥95%

Synonyms

Calpain inhibitor I;Ac-LLnL-CHO;ALLN | DTXSID70911457 | KBioGR_000279 | MG 101 | 2-[(1-Hydroxyethylidene)amino]-N-{1-hydroxy-4-methyl-1-[(1-oxohexan-2-yl)imino]pentan-2-yl}-4-methylpentanimidic acid | Calpain Inhibitor I, >=97% (TLC), powder | Bio2_000279

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Product Application：
Calpain Inhibitor I have been used: as a component of protease inhibitor cocktail for gel shift analysis for treating HeLa cell cultures for inhibition of 26 S proteasome in 26 S proteasome inhibition assays

Specifications

Synonyms

Calpain inhibitor I;Ac-LLnL-CHO;ALLN | DTXSID70911457 | KBioGR_000279 | MG 101 | 2-[(1-Hydroxyethylidene)amino]-N-{1-hydroxy-4-methyl-1-[(1-oxohexan-2-yl)imino]pentan-2-yl}-4-methylpentanimidic acid | Calpain Inhibitor I, >=97% (TLC), powder | Bio2_000279

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent, cell-permeable cysteine proteinase inhibitor (K i values are 190 (calpain I), 220 (calpain II), 150 (cathepsin B) nM and 500 pM (cathepsin L). Promotes Bax-dependent apoptosis in cancer cells. Antitumor agent. Calpain Inhibitor I inhibits tumor ne

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758792
• Canonical Smiles: CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
• IUPAC Name: (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide
• InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
• INCHI: 1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
• Isomeric SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
• Molecular Weight: 383.54
• Reaxy-Rn: 10703469
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10703469&ln=

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides N-acyl amines Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Aldehyde - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: tripeptide - aldehyde

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)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

PC-3 (62116 Activities)

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HeLa (62764 Activities)

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

USP5 Tchem Ubiquitin carboxyl-terminal hydrolase 5 (172 Activities)

Discover Target: USP5

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

CFL1 Tbio Cofilin-1 (12 Activities)

Discover Target: CFL1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

CAPN1 Calpain 1 (219 Activities)

Discover Target: CAPN1

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

Plasmodium falciparum (966862 Activities)

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B16 (5829 Activities)

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L1210 (27553 Activities)

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H4 (48 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM and in ethanol
• Molecular Weight: 383.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 383.278 Da
• Monoisotopic Mass: 383.278 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 492.000
• 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