AZD1940 - Moligand™,≥99% , CAS No.881413-29-2

CAS: 881413-29-2 Cat. No.: A649100 분자식: C₂₀H₂₉F₂N₃O₂S 분자량: 413.52 PubChem CID: 11675994

GRADE & PURITY Moligand™, ≥99%

Synonyms

N-[1-[(4,4-Difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]ethanesulfonamide | AKOS040750671 | UNII-0J0035E9FT | BDBM50536919 | ART-2713 | HY-119104 | N-{2-tert-Butyl-1-[(4,4-difluorocyclohexyl)methyl]-1H-benzimidazol-5-yl}ethanesulf

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

AZD1940 is an orally active, high affinity cannabinoid CB1/CB2 receptor agonist with pK i values of 7.93 and 9.06 for human CB1R and CB2R , respectively. AZD1940 shows a robust analgesia action

Specifications

동의어

N-[1-[(4,4-Difluorocyclohexyl)methyl]-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl]ethanesulfonamide | AKOS040750671 | UNII-0J0035E9FT | BDBM50536919 | ART-2713 | HY-119104 | N-{2-tert-Butyl-1-[(4,4-difluorocyclohexyl)methyl]-1H-benzimidazol-5-yl}ethanesulf

사양 및 순도

Moligand™,≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

AGONIST

순수함

≥99%

이름과 식별자

• 정식 스마일: CCS(=O)(=O)NC1=CC2=C(C=C1)N(C(=N2)C(C)(C)C)CC3CCC(CC3)(F)F
• IUPAC Name: N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide
• InChIKey: ZAGGGZCIFUQHOH-UHFFFAOYSA-N
• INCHI: 1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
• 이성체 SMILES: CCS(=O)(=O)NC1=CC2=C(C=C1)N(C(=N2)C(C)(C)C)CC3CCC(CC3)(F)F
• 대체 CAS: 881413-29-2
• PubChem CID: 11675994
• MeSH 용어: AZD1940;N-(2-tert-butyl-1-((4,4-difluorocyclohexyl)methyl)-1H-benzo(d)imidazol-5-yl)ethanesulfonamide
• 분자량: 413.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzimidazoles Cyclohexyl halides Organosulfonamides Organic sulfonamides N-substituted imidazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzimidazole - Cyclohexyl halide - N-substituted imidazole - Organic sulfonic acid amide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Azole - Organic sulfonic acid or derivatives - Imidazole - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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 (1 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid receptor 2 (1 Activities)

Discover Target: CNR2

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: DMSO : 100 mg/mL (241.83 mM; Need ultrasonic)
• 분자량: 413.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 413.195 Da
• Monoisotopic Mass: 413.195 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 635.000
• 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