VRT-043198 - Moligand™ , Inhibitor of Caspase 1;Inhibitor of Caspase 4, CAS No.V614782, Inhibitor of Caspase 1;Inhibitor of Caspase 4

CAS: V614782 Cat. No.: V614782 PubChem CID: 11443029

GRADE & PURITY Moligand™

Synonyms

L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-((1S)-2-carboxy-1-formylethyl)- | Q27089160 | SCHEMBL8279029 | UNII-Q257O24H4J | MS-28943 | BV165183 | BDBM50602641 | Q257O24H4J | (S)-3-({1-((S)-1-((S)-2-{(1-(4-Amino-3-chlorophenyl)methanoyl)

Storage

Room temperature

Specifications

Sinónimos

L-Prolinamide, N-(4-amino-3-chlorobenzoyl)-3-methyl-L-valyl-N-((1S)-2-carboxy-1-formylethyl)- | Q27089160 | SCHEMBL8279029 | UNII-Q257O24H4J | MS-28943 | BV165183 | BDBM50602641 | Q257O24H4J | (S)-3-({1-((S)-1-((S)-2-{(1-(4-Amino-3-chlorophenyl)methanoyl)

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Caspase 1;Inhibitor of Caspase 4

Nomes e identificadores

• Sorrisos canónicos: O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)Cl)N)CC(=O)O
• InChIKey: SOZONDBMOYWSRW-QANKJYHBSA-N
• INCHI: 1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1
• SMILES isoméricas: CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C2=CC(=C(C=C2)N)Cl
• PubChem CID: 11443029

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Dipeptides Valine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid amides Beta amino acids and derivatives 3-halobenzoic acids and derivatives Aminobenzamides Pyrrolidinecarboxamides Aniline and substituted anilines Benzoyl derivatives N-acylpyrrolidines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Organochlorides Organopnictogen compounds Primary amines Aldehydes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - Valine or derivatives - Proline or derivatives - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Halobenzene - Chlorobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Primary amine - Organic nitrogen compound - Organohalogen compound - Aldehyde - Organochloride - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Alvos associados (humanos)

CASP1 Tchem Caspase-1 (1 Activities)

Discover Target: CASP1

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)

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 480.900 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 480.178 Da
• Monoisotopic Mass: 480.178 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 770.000
• 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

Perguntas frequentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is V614782. InChIKey SOZONDBMOYWSRW-QANKJYHBSA-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.