VRT-043198

COA

级别和纯度:

≥98%

CAS编号: 244133-31-1
分子式: C₂₂H₂₉ClN₄O₆
分子量: 480.9
PubChem编号: 11443029

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货号 (SKU)	包装规格	是否现货
V648355-5mg	5mg	期货
V648355-10mg	10mg	期货
V648355-25mg	25mg	期货
V648355-50mg	50mg	期货
V648355-100mg	100mg	期货

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Apoptosis (7108) Caspase (139) Drug Metabolite (244) Intrinsic Pathway (1438) Metabolic Enzyme/Protease (4889) 代谢物 (8911)

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基本描述

英文别名	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)
规格或纯度	≥98%
英文名称	VRT-043198
生化机理	VRT-043198是VX-765（Belnacasan）的代理代谢物，是一种强效、选择性和血脑屏障渗透性的白细胞介素转化酶/天冬酶-1亚家族天冬酶抑制剂。VRT-043198 对 ICE/caspase- 的 K i 值分别为 0.8 nM 和 0.6 nM。
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	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)
纯度	≥98%

关联靶点（人）

CASP1 Tchem 胱天蛋白酶-1(Caspase-1) (0 活性数据)

点击查看靶蛋白信息： CASP1

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

CASP4 Tchem 胱天蛋白酶-4(Caspase-4) (0 活性数据)

点击查看靶蛋白信息： CASP4

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

CASP1 Tchem Caspase-1 (6235 活性数据)

点击查看靶蛋白信息： CASP1

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

分子类型	蛋白质
IIUPAC Name	(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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
InChi Key	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
关联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
分子量	480.9

化学和物理性质

溶解性	DMSO : 180 mg/mL (374.27 mM; Need ultrasonic)
分子量	480.900 g/mol
XLogP3	1.400
氢键供体数Hydrogen Bond Donor Count	4
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	9
精确质量Exact Mass	480.178 Da
单同位素质量Monoisotopic Mass	480.178 Da
拓扑极表面积Topological Polar Surface Area	159.000 Å²
重原子数Heavy Atom Count	33
形式电荷Formal Charge	0
复杂度Complexity	770.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	3
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

安全和危险性（GHS）

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