SAG - Moligand™, ≥95% , Agonist of FZD 6;Agonist of SMO, CAS No.912545-86-9, Agonist of FZD 6;Agonist of SMO

CAS: 912545-86-9 Cat. No.: S136512 Fórmula: C₂₈H₂₈ClN₃OS Peso molecular: 490.06 PubChem CID: 5284330

GRADE & PURITY Moligand™, ≥95%

Synonyms

3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide dihydrochloride | GTPL10327 | SAG dihydrochloride, >=98% (HPLC) | BDBM50393851 | 3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-y

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

3-Chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide dihydrochloride | GTPL10327 | SAG dihydrochloride, >=98% (HPLC) | BDBM50393851 | 3-chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-y

Especificações e pureza

Moligand™, ≥95%

Mecanismos bioquímicos e fisiológicos

Potent Smoothened (Smo) receptor agonist (Kd= 59 nM); antagonizesCyclopamineaction at the Smo receptor. Potently activates the Hedgehog signaling pathway in Shh-light 2 cells (EC50~ 3 nM). Induces pathway activation independently of Ptch proteins. Putativ

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™

Tipo de ação

AGONIST

Mecanismo de ação

Agonist of FZD 6;Agonist of SMO

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

504763481

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763481

Sorrisos canónicos

CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl

IUPAC Name

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

InChIKey

VFSUUTYAEQOIMW-UHFFFAOYSA-N

INCHI

1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3

SMILES isoméricas

CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl

CAS alternativo

912545-86-9

PubChem CID

5284330

Termos de entrada MeSH

SAG 1.1;SAG compound;Smoothened Agonist (SAG)

Peso molecular

490.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides 2-heteroaryl carboxamides Cyclohexylamines Aryl chlorides Benzene and substituted derivatives Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organooxygen compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - 1-benzothiophene - Benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Cyclohexylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous halide - Thiophene - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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

Alvos associados (humanos)

FZD6 Tbio Frizzled-6 (0 Activities)

Discover Target: FZD6

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

SMO Tclin Smoothened homolog (1 Activities)

Discover Target: SMO

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

Propriedades químicas e físicas

• Solubilidade: ≥24.5 mg/mL in DMSO; ≥16.33 mg/mL in H2O with gentle warming and ultrasonic; ≥2.61 mg/mL in EtOH with gentle warming and ultrasonic
• Sensibilidade: Light sensitive
• Peso molecular: 490.100 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 489.164 Da
• Monoisotopic Mass: 489.164 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 666.000
• 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 ≥95% 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 912545-86-9, the molecular formula is C28H28ClN3OS, and the molecular weight is 490.06 g/mol. InChIKey VFSUUTYAEQOIMW-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.