AM 6545 - Moligand™, ≥98%(HPLC) , Antagonist of CB 1 receptor, CAS No.1245626-05-4, Antagonist of CB 1 receptor

CAS: 1245626-05-4 Cat. No.: A288110 Molecular Weight: 556.46 EC Number: 689-655-7

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

SCHEMBL662200 | AM6545, >=98% (HPLC) | Q4652496 | 1245626-05-4 | 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrazole-3-carboxamide | VZB62605 | HY-110206 | AM 6545 | GTPL10029 | AM6545 | AM-6545 | 5-[4-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL662200 | AM6545, >=98% (HPLC) | Q4652496 | 1245626-05-4 | 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2, 4-dichlorophenyl)-N-(1, 1-dioxo-1, 4-thiazinan-4-yl)-4-methylpyrazole-3-carboxamide | VZB62605 | HY-110206 | AM 6545 | GTPL10029 | AM6545 | AM-6545 | 5-[4-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity and selective CB1antagonist (Ki= 3.3 nM). Exhibits >100-fold selectivity for CB1over CB2receptors. Improves glucose homeostasis, reverses hepatic steatosis and reduces body weight in diet-induced obese mice. Orally available and non-brain pe

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CB 1 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(N(N=C1C(=O)NN2CCS(=O)(=O)CC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C#CCCC#N
• IUPAC Name: 5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrazole-3-carboxamide
• InChIKey: XBHQLFVDGLPBCK-UHFFFAOYSA-N
• INCHI: 1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-33(23-11-10-21(27)17-22(23)28)25(18)20-8-6-19(7-9-20)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)
• Isomeric SMILES: CC1=C(N(N=C1C(=O)NN2CCS(=O)(=O)CC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C#CCCC#N
• Molecular Weight: 556.46
• Reaxy-Rn: 20732493
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20732493&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazole-5-carboxamides Dichlorobenzenes Thiomorpholines Aryl chlorides Sulfones Heteroaromatic compounds Carboxylic acid hydrazides Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Pyrazole-5-carboxamide - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,4-thiazinane - Heteroaromatic compound - Sulfone - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

CNR1 Tclin Cannabinoid receptor 1 (2 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 11.13, Max Conc. mM: 20
• Molecular Weight: 556.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 555.09 Da
• Monoisotopic Mass: 555.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1020.000
• 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