Glucocorticoid receptor agonist - Moligand™, ≥99% , CAS No.1245526-82-2

CAS: 1245526-82-2 Cat. No.: G650568 Molecular Weight: 396.38 PubChem CID: 46937290

GRADE & PURITY Moligand™, ≥99%

Synonyms

4-Fluoro-2-[(R)-4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)butyl]phenol | BDBM50326946 | 1245526-82-2 | MS-26674 | 4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Fluoro-2-[(R)-4, 4, 4-trifluoro-3-hydroxy-1, 1-dimethyl-3-(1H-pyrrolo[2, 3-c]pyridin-2-ylmethyl)butyl]phenol | BDBM50326946 | 1245526-82-2 | MS-26674 | 4-fluoro-2-[(4R)-5, 5, 5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2, 3-c]pyridin-2-ylmethyl)pentan-2-yl]ph

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Glucocorticoid receptor agonist is a glucocorticoid receptor agonist, with IC50 values of 2.1 nM, 1200 nM, and 210 nM for glucocorticoid receptor (GR), progestone receptor (PR), and mineralocorticoid receptor (MR), respectively. Glucocorticoid receptor ag

Storage

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(CC(CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O
• IUPAC Name: 4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
• InChIKey: JFUAWXPBHXKZGA-IBGZPJMESA-N
• INCHI: 1S/C20H20F4N2O2/c1-18(2,15-8-13(21)3-4-17(15)27)11-19(28,20(22,23)24)9-14-7-12-5-6-25-10-16(12)26-14/h3-8,10,26-28H,9,11H2,1-2H3/t19-/m0/s1
• Isomeric SMILES: CC(C)(C[C@@](CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O
• Alternate CAS: 1245526-82-2
• PubChem CID: 46937290
• Molecular Weight: 396.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Phenylpropanes P-fluorophenols Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Pyridines and derivatives Aryl fluorides Tertiary alcohols Heteroaromatic compounds Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpropane - Pyrrolopyridine - 4-halophenol - 4-fluorophenol - Fluorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Substituted pyrrole - Heteroaromatic compound - Tertiary alcohol - Pyrrole - Fluorohydrin - Halohydrin - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organofluoride - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

NR3C1 Tclin Glucocorticoid receptor (4 Activities)

Discover Target: NR3C1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (252.28 mM)
• Molecular Weight: 396.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 396.146 Da
• Monoisotopic Mass: 396.146 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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