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 분자식: C₂₆H₂₃Cl₂N₅O₃S 분자량: 556.46 EC 번호: 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

동의어

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-

사양 및 순도

Moligand™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of CB 1 receptor

순수함

≥98%(HPLC)

이름과 식별자

• 정식 스마일: 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)
• 이성체 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
• 분자량: 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
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 11.13, Max Conc. mM: 20
• 분자량: 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