M826 - Moligand™ , Inhibitor of Caspase 1;Inhibitor of Caspase 3;Inhibitor of Caspase 4;Inhibitor of Caspase 5;Inhibitor of Caspase 7, CAS No.M611714, Inhibitor of Caspase 1;Inhibitor of Caspase 3;Inhibitor of Caspase 4;Inhibitor of Caspase 5;Inhibitor of Caspase 7

CAS: M611714 Cat. No.: M611714 PubChem CID: 9851134

GRADE & PURITY Moligand™

Synonyms

compound 4sx

Storage

Room temperature

Specifications

Synonyms

compound 4sx

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Caspase 1;Inhibitor of Caspase 3;Inhibitor of Caspase 4;Inhibitor of Caspase 5;Inhibitor of Caspase 7

Names and Identifiers

• Canonical Smiles: CCCCCCN(CC(=O)C(NC(=O)C(n1cc(nc(c1=O)NCc1nonc1C)C(C)(C)C)CC)CC(=O)O)C
• IUPAC Name: 3-[2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-5-(hexyl-methylamino)-4-oxopentanoic acid
• InChIKey: XIMITGPWYYFUQF-UHFFFAOYSA-N
• INCHI: 1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)
• Isomeric SMILES: CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)N1C=C(N=C(C1=O)NCC2=NON=C2C)C(C)(C)C
• PubChem CID: 9851134

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Beta amino acids and derivatives Gamma-keto acids and derivatives Aminopyrazines Secondary alkylarylamines Imidolactams N-acyl amines Alpha-amino ketones Heteroaromatic compounds Furazans Lactams Secondary carboxylic acid amides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Beta amino acid or derivatives - Gamma-keto acid - Aminopyrazine - Secondary aliphatic/aromatic amine - Keto acid - N-acyl-amine - Pyrazine - Fatty acyl - Fatty amide - Imidolactam - Alpha-aminoketone - Azole - Oxadiazole - Heteroaromatic compound - Furazan - Amino acid or derivatives - Ketone - Amino acid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

CASP7 Tchem Caspase-7 (1 Activities)

Discover Target: CASP7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP5 Tchem Caspase-5 (1 Activities)

Discover Target: CASP5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP1 Tchem Caspase-1 (1 Activities)

Discover Target: CASP1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP4 Tchem Caspase-4 (1 Activities)

Discover Target: CASP4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)