H3B-120 - Moligand™,≥97% , CAS No.2194903-42-7

CAS: 2194903-42-7 Cat. No.: H412864 Fórmula: C₁₉H₂₄N₄O₂S Peso molecular: 372.48

GRADE & PURITY Moligand™, ≥97%

Synonyms

N1-Methyl-N4-(4-methyl-2-thiazolyl)-N1-(phenylmethyl)-1,4-piperidinedicarboxamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

H3B-120 H3B-120 is a competitive, selective and allosteric inhibitor of carbamoyl phosphate synthetase 1 (CPS1) with IC50 of 1.5 μM and Ki of 1.4 μM. H3B-120 exhibits anti-tumor activity.

Targets

CPS1 (Cell-free assay); CPS1 (Cell-free assay) 1.4 μM(Ki); 1.5 μM

Specifications

Sinónimos

N1-Methyl-N4-(4-methyl-2-thiazolyl)-N1-(phenylmethyl)-1,4-piperidinedicarboxamide

Especificações e pureza

Moligand™, ≥97%

Mecanismos bioquímicos e fisiológicos

H3B-120 is a competitive, selective and allosteric inhibitor of carbamoyl phosphate synthetase 1 (CPS1) with IC50 of 1.5 μM and Ki of 1.4 μM. H3B-120 exhibits anti-tumor activity.

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥97%

Propriedades do produto

ALogP

1.901

hba_count

3

Contagem HBD

1

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

504773124

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773124

Sorrisos canónicos

CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3

IUPAC Name

1-N-benzyl-1-N-methyl-4-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide

InChIKey

ZEVOZXRSCSSPAO-UHFFFAOYSA-N

INCHI

1S/C19H24N4O2S/c1-14-13-26-18(20-14)21-17(24)16-8-10-23(11-9-16)19(25)22(2)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,20,21,24)

SMILES isoméricas

CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3

Peso molecular

372.48

Reaxy-Rn

35902200

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35902200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: N-arylamides 2,4-disubstituted thiazoles N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Ureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - 1-piperidinecarboxamide - N-arylamide - 2,4-disubstituted 1,3-thiazole - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Urea - Carbonic acid derivative - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 74 mg/mL (198.66 mM); Ethanol: 30 mg/mL (80.54 mM); Water: Insoluble
• Sensibilidade: Light sensitive
• DMSO (mg/mL) Solubilidade máxima: 74
• DMSO (mM) Solubilidade máxima: 198.668384879725
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 372.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 372.162 Da
• Monoisotopic Mass: 372.162 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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 the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 2194903-42-7, the molecular formula is C19H24N4O2S, and the molecular weight is 372.48 g/mol. InChIKey ZEVOZXRSCSSPAO-UHFFFAOYSA-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.