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Glucocorticoid Receptor
dagrocorat , Glucocorticoid receptor modulator, CAS No.1044535-52-5, Glucocorticoid receptor modulator

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dagrocorat , Glucocorticoid receptor modulator, CAS No.1044535-52-5, Glucocorticoid receptor modulator

COA

Grade & Purity:

Moligand™

Cas Number: 1044535-52-5
Molecular Weight: 494.5
PubChem CID: 24873449

In stock

Item Number

D609717

Grouped product items
SKU	Size	Availability	Price	Qty
D609717-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,400.90
D609717-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

View related series

Glucocorticoid receptor Agonist (39) Lipid metabolism (1912)

Basic Description

Synonyms	PF 0251802 \| DB14676 \| GTPL9650 \| 1044535-52-5 \| MS-29183 \| US8901310, Example 1 \| SCHEMBL1707468 \| Dagrocorat [USAN:INN] \| PF 00251802 \| UNII-OPM23UN90U \| D10617 \| Q27285777 \| (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	AGONIST, MODULATOR
Mechanism of action	Glucocorticoid receptor modulator

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenanthrenes and derivatives
    - Subclass Hydrophenanthrenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenanthrenes and derivatives
Subclass	Hydrophenanthrenes
Intermediate Tree Nodes	Not available
Direct Parent	Hydrophenanthrenes
Alternative Parents	Naphthalenecarboxamides Tetralins Methylpyridines Benzene and substituted derivatives Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Cyclic alcohols and derivatives Fluorohydrins Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Organonitrogen compounds Organofluorides Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hydrophenanthrene - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Tetralin - Methylpyridine - Monocyclic benzene moiety - Pyridine - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Carboxamide group - Fluorohydrin - Halohydrin - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
External Descriptors	Not available
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

Product Properties

ALogP	6.1

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (6 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
INCHI	InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1
InChIKey	QJJBNCHSWFGXML-KEKPKEOLSA-N
Smiles	CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)C4(CCC(CC4CC3)(C(F)(F)F)O)CC5=CC=CC=C5
Isomeric SMILES	CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(CC[C@@](C[C@H]4CC3)(C(F)(F)F)O)CC5=CC=CC=C5
Alternate CAS	1044535-52-5
PubChem CID	24873449
MeSH Entry Terms	(4bS,7R,8aR)-4b,5,6,7,8,8a,9,10-octahydro-7-hydroxy-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(trifluoromethyl)-2-phenanthrenecarboxamide hydrochloride (1:1);(4bS,7R,8aR)-4b-benzyl-7-hydroxy-n-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,
Molecular Weight	494.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	494.500 g/mol
XLogP3	6.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	494.218 Da
Monoisotopic Mass	494.218 Da
Topological Polar Surface Area	62.200 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	785.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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

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