JD-5037 - Moligand™, ≥98% , Antagonist of CB 1 receptor, CAS No.1392116-14-1, Antagonist of CB 1 receptor

CAS: 1392116-14-1 Cat. No.: J413607 Formule: C₂₇H₂₇Cl₂N₅O₃S Poids moléculaire: 572.51 PubChem CID: 66553204

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM286106 | (S)-2-(((E)-((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)((4-chlorophenyl)sulfonamido)methylene)amino)-3-methylbutanamide | AC-36112 | US9517228, Example 4 (2S,4'S) | CHEBI:187511 | JD5037 | JD-5037 | 1392116-14-1 | EX-A2516 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

JD-5037 is a peripherally restricted (PR)cannabinoid-1 receptorblocker with an IC50 value of 2 nM for CB1 receptor and > 1000 nM for CB2 receptor.

Targets

CB1 receptor 2 nM

Specifications

Synonymes

BDBM286106 | (S)-2-(((E)-((S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)((4-chlorophenyl)sulfonamido)methylene)amino)-3-methylbutanamide | AC-36112 | US9517228, Example 4 (2S,4'S) | CHEBI:187511 | JD5037 | JD-5037 | 1392116-14-1 | EX-A2516 |

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

JD-5037 is a peripherally restricted (PR) cannabinoid-1 receptor blocker with an IC50 value of 2 nM for CB1 receptor and > 1000 nM for CB2 receptor.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of CB 1 receptor

Pureté

≥98%

Propriétés du produit

• ALogP: 5.552
• Nombre de HBD: 2
• Liaison rotative: 9

Noms et identifiants

• Pubchem Sid: 504771828
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771828
• Sourires canoniques: CC(C)C(C(=O)N)N=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• IUPAC Name: (2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
• InChIKey: GTCSIQFTNPTSLO-RPWUZVMVSA-N
• INCHI: 1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1
• Isomères SMILES: CC(C)[C@@H](C(=O)N)N=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• PubChem CID: 66553204
• Poids moléculaire: 572.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Valine and derivatives Benzenesulfonamides Benzenesulfonyl compounds Chlorobenzenes Aryl chlorides Fatty amides Aminosulfonyl compounds Pyrazolines Organosulfonic acids and derivatives Primary carboxylic acid amides Guanidines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organochlorides Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Valine or derivatives - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Halobenzene - Chlorobenzene - Fatty acyl - Aryl chloride - Fatty amide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyrazoline - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Guanidine - Primary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Cibles associées (humaines)

CNR1 Tclin Cannabinoid receptor 1 (1 Activities)

Discover Target: CNR1

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

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (174.66 mM); Ethanol: 2 mg/mL (3.49 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 174.669438088418
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 572.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 571.121 Da
• Monoisotopic Mass: 571.121 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 977.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% 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. Freezer storage is required to maintain the specified shelf life.

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 1392116-14-1, the molecular formula is C27H27Cl2N5O3S, and the molecular weight is 572.51 g/mol. InChIKey GTCSIQFTNPTSLO-RPWUZVMVSA-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.