GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

JD-5037|1392116-14-1|JD5037|ENZ75DG2Z6|CHEMBL2153670|(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide|(S)-2-((((S)-3-(4-Chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

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

Sinónimos

JD-5037 | 1392116-14-1 | JD5037 | ENZ75DG2Z6 | CHEMBL2153670 | (2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3, 4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide | (S)-2-((((S)-3-(4-Chlorophenyl)-4-phenyl-4, 5-dihydro-1H-pyrazol-1

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of CB 1 receptor

Propiedades del producto

• ALogP: 5.552
• Recuento HBD: 2
• Enlace rotable: 9

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 572.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 174.669438088418
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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