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 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

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y 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

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of FZD 6;Agonist of SMO

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504763481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763481
• Sonrisas canónicas: 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
• Isómeros SMILES: 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
• Términos 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
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (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)

Propiedades químicas y físicas

• Solubilidad: ≥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
• Sensibilidad: 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