LIT-001 - ≥98% , CAS No.2245072-21-1

CAS: 2245072-21-1 Cat. No.: L646912 分子式: C₃₀H₃₄F₃N₇O₄S 分子量: 645.7 PubChem CID: 145711713

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

概要

LIT-001 is the first nonpeptide oxytocin receptor (OT-R) agonist ( EC 50 =55 nM; K i =226 nM). LIT-001 improves social interaction in a mouse model of autism

In Vitro

In vitro signaling experiments, LIT-001 is a nonbiased OT-R agonist on the two main signaling pathways of this receptor, with minor antagonist effect on V1a and agonist effect on V1b receptors, observed at high concentrations only. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

LIT-001 (10-20 mg/kg; i.p.) alleviates core symptoms in the context of autism spectrum disorders (ASD ) . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Oprm1 –/– mice (bred in house on a 50% 129SVPas–50% C57BL/6J hybrid background) Dosage: 10, 20 mg/kg Administration: i.p. Result: Alleviated core symptoms in the context of ASD.

Form:Solid

IC50& Target:EC50: 55 nM (OT-R), Ki: 226 nM (OT-R)

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

LIT-001 is the first nonpeptide oxytocin receptor (OT-R) agonist ( EC 50 =55 nM; K i =226 nM). LIT-001 improves social interaction in a mouse model of autism.

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

純度

≥98%

名前と識別子

カノニカル・スマイル

CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N(C)C.C(=O)(C(F)(F)F)O

IUPAC Name

(2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

InChIKey

BZHSRXWFCSEPQQ-JIDHJSLPSA-N

INCHI

1S/C28H33N7O2S.C2HF3O2/c1-18-14-19(11-12-20(18)15-29-28(37)34-13-7-10-24(34)27(38)32(2)3)26(36)35-17-21-16-30-33(4)25(21)31-22-8-5-6-9-23(22)35;3-2(4,5)1(6)7/h5-6,8-9,11-12,14,16,24,31H,7,10,13,15,17H2,1-4H3,(H,29,37);(H,6,7)/t24-;/m0./s1

PubChem CID

145711713

MeSH用語

(S)-2-(Dimethylcarbamothioyl)-N-(2-methyl-4-(1-methyl-1,4,5,10-tetrahydrobenzo(b)pyrazolo(3,4-e)(1,4)diazepine-5-carbonyl)benzyl)pyrrolidine-1-carboxamide 2,2,2-trifluoroacetate;LIT-001

分子量

645.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Benzamides Pyrrolidinecarboxamides Benzoyl derivatives 1,4-diazepines Thioamides Tertiary carboxylic acid amides Heteroaromatic compounds Azoles Alpha-halocarboxylic acids Organic carbonic acids and derivatives Amino acids and derivatives Thiocarboxylic acid amides Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Benzodiazepine - Benzoic acid or derivatives - Benzamide - Pyrrolidine-1-carboxamide - Pyrrolidine carboxylic acid or derivatives - Benzoyl - Para-diazepine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thioamide - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Carbonic acid derivative - Carboxamide group - Amino acid or derivatives - Azacycle - Thiocarboxylic acid amide - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (154.87 mM; Need ultrasonic)

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 2245072-21-1, the molecular formula is C30H34F3N7O4S, and the molecular weight is 645.7 g/mol. InChIKey BZHSRXWFCSEPQQ-JIDHJSLPSA-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.