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VRT-043198 - 98%, high purity , CAS No.244133-31-1

COA

Grade & Purity:

≥98%

Cas Number: 244133-31-1
Molecular Weight: 480.9
PubChem CID: 11443029

In stock

Item Number

V648355

Grouped product items
SKU	Size	Availability	Price
V648355-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$150.90
V648355-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$250.90
V648355-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$450.90
V648355-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$750.90
V648355-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,250.90

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Basic Description

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)
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	VRT-043198, the agent metabolite of VX-765 (Belnacasan), is a potent, selective and blood-brain barrier permeable inhibitor of interleukin-converting enzyme/caspase-1 subfamily caspases. VRT-043198 exhibits K i values of 0.8 nM and 0.6 nM for ICE/caspase-
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	VRT-043198, the agent metabolite of VX-765 (Belnacasan), is a potent, selective and blood-brain barrier permeable inhibitor of interleukin-converting enzyme/caspase-1 subfamily caspases. VRT-043198 exhibits K i values of 0.8 nM and 0.6 nM for ICE/caspase-1 and caspase-4, respectively In Vitro VRT-043198 exhibits 100- to 10,000-fold selectivity against other caspase-3 and -6 to -9. VRT043198 inhibits the release of interleukin (IL)-1β and IL-18, but it has little effect on the release of several other cytokines, including IL-1α, tumor necrosis factor-, IL-6 and IL-8. VRT-043198 inhibited IL-1β release from both PBMCs (n = 8) and whole blood (n = 4) with IC 50 values of 0.67±0.55 and 1.9±0.80 nM, respectively. VRT-043198 lacks potent antiapoptotic activity. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo VX-765 is converted rapidly to VRT-043198 under the action of plasma and liver esterases and also much more slowly in aqueous solution . VX765 reduces disease severity and the expression of inflammatory mediators in models of rheumatoid arthritis and skin inflammation . VX765 (25, 50, 100, or 200 mg/kg) inhibits lipopolysaccharide-induced cytokine secretion . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Naïve male CD-1 mice . Dosage: 25-200 mg/kg. Administration: Oral gavage 1 h before i.v. injection of 2 mg/kg E. coli LPS (strain 0111:B4). Result: Reduced serum IL-1β levels. Form:Solid IC50& Target:Caspase-1 0.8 nM (Ki) Caspase-4 0.6 nM (Ki)

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	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
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
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)

CASP1 Tchem Caspase-1 (0 Activities)

Discover Target: CASP1

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

CASP4 Tchem Caspase-4 (0 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
INCHI	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
InChIKey	SOZONDBMOYWSRW-QANKJYHBSA-N
Smiles	CC(C)(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)C2=CC(=C(C=C2)N)Cl
Isomeric SMILES	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
Alternate CAS	244133-31-1
PubChem CID	11443029
MeSH Entry Terms	(S)-1-((S)-2-1((-(4-amino-3-chloro-phenyl)-methanoyl)-amino)-3,3-dimethyl-butanoyl)-pyrrolidine-2-carboxylic acid ((2R,3S)-2-ethoxy-5-oxo-tetrahydro-furan-3-yl)-amide;(S)-3-((1-((S)-1-((S)-2-((1-(4-amino-3-chlorophenyl)methanoyl)amino)-3,3-dimethyl-butano
Molecular Weight	480.9

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO : 180 mg/mL (374.27 mM; Need ultrasonic)
Molecular Weight	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 Å²
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

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