pralnacasan - Moligand™ , Inhibitor of Caspase 1, CAS No.192755-52-5, Inhibitor of Caspase 1

CAS: 192755-52-5 Cat. No.: P612912 PubChem CID: 153270

GRADE & PURITY Moligand™

Synonyms

Pralnacasan (USAN/INN) | PRALNACASAN [USAN] | Q27088439 | D08978 | UNII-N986NI319S | (1S,9S)-N-((2R,3S)-2-ethoxy-5-oxo-tetrahydrofuran-3-yl)-9-(isoquinoline-1-carboxamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide | DTXSID60172

Storage

Room temperature

Specifications

Synonyme

Pralnacasan (USAN/INN) | PRALNACASAN [USAN] | Q27088439 | D08978 | UNII-N986NI319S | (1S,9S)-N-((2R,3S)-2-ethoxy-5-oxo-tetrahydrofuran-3-yl)-9-(isoquinoline-1-carboxamido)-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide | DTXSID60172

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of Caspase 1

Namen und Kennungen

Kanonisches Lächeln

CCOC1C(CC(=O)O1)NC(=O)C2CCCN3N2C(=O)C(CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54

IUPAC Name

(4S,7S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

InChIKey

CXAGHAZMQSCAKJ-WAHHBDPQSA-N

INCHI

1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1

Isomere SMILES

CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54

Alternative CAS-Nummer

192755-52-5

PubChem CID

153270

MeSH-Eintrag

N-((2R,3S)-2-ethoxytetrahydro-5-oxo-3-furanyl)octahydro-9-((1-isoquinolinylcarbonyl)maino)-6,10-dioxo-(1S,9S)-6H-pyridazino(1,2-a)(1,2)diazepine-1-carboxamide;pralnacasan

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Isoquinolines and derivatives Pyridinecarboxylic acids and derivatives 2-heteroaryl carboxamides 1,2-diazepanes Benzenoids Diacylhydrazines Diazinanes Gamma butyrolactones Pyridazines and derivatives Tetrahydrofurans Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Isoquinoline - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - 1,2-diazepane - Diazepane - Diacylhydrazine - 1,2-diazinane - Gamma butyrolactone - Pyridazine - Pyridine - Benzenoid - Tetrahydrofuran - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid hydrazide - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Acetal - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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: 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

Zugehörige Ziele (menschlich)

CASP8 Tchem Caspase-8 (2 Activities)

Discover Target: CASP8

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

CASP1 Tchem Caspase-1 (5 Activities)

Discover Target: CASP1

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

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

CASP8 Tchem Caspase-8 (1006 Activities)

Discover Target: CASP8

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

Homo sapiens (32628 Activities)

Explore this target

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

THP-1 (11052 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 523.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 523.207 Da
• Monoisotopic Mass: 523.207 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 960.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Häufig gestellte Fragen

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 192755-52-5. InChIKey CXAGHAZMQSCAKJ-WAHHBDPQSA-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.