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 Molecular Weight: 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

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

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

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

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of FZD 6;Agonist of SMO

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763481
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763481
• Canonical Smiles: 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
• Isomeric SMILES: CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl
• Alternate CAS: 912545-86-9
• PubChem CID: 5284330
• MeSH Entry Terms: SAG 1.1;SAG compound;Smoothened Agonist (SAG)
• Molecular Weight: 490.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: ≥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
• Sensitivity: Light sensitive
• Molecular Weight: 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