PSB CB5 - ≥98%(HPLC) , CAS No.1627710-30-8

CAS: 1627710-30-8 Cat. No.: P288869 Formule: C₂₀H₁₇ClN₂O₂S Poids moléculaire: 384.88 PubChem CID: 85469571

GRADE & PURITY ≥98%(HPLC)

Synonyms

PSB CB5 | (Z)-2-(3-((4-Chlorobenzyl)oxy)benzylidene)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3(2H)-one | Q19903835 | 1627710-30-8 | 5H-Imidazo(2,1-b)(1,3)thiazin-3(2H)-one, 2-((3-((4-chlorophenyl)methoxy)phenyl)methylene)-6,7-dihydro-, (2Z)- | 75Q5Q6F7L

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

PSB CB5 | (Z)-2-(3-((4-Chlorobenzyl)oxy)benzylidene)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3(2H)-one | Q19903835 | 1627710-30-8 | 5H-Imidazo(2,1-b)(1,3)thiazin-3(2H)-one, 2-((3-((4-chlorophenyl)methoxy)phenyl)methylene)-6,7-dihydro-, (2Z)- | 75Q5Q6F7L

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Selective GPR18 antagonist (IC50= 0.279 μM). Exhibits >36-fold selectivity versus CB1and GPR55 and 14-fold selectivity versus CB2receptors. InhibitsN-Arachidonylglycine induced acrosomal exocytosis in human spermatozoa.

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.

Pureté

≥98%(HPLC)

Noms et identifiants

• Sourires canoniques: C1CN2C(=O)C(=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)N=C2SC1
• IUPAC Name: (2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one
• InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
• INCHI: 1S/C20H17ClN2O2S/c21-16-7-5-14(6-8-16)13-25-17-4-1-3-15(11-17)12-18-19(24)23-9-2-10-26-20(23)22-18/h1,3-8,11-12H,2,9-10,13H2/b18-12-
• Isomères SMILES: C1CN2C(=O)/C(=C/C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)/N=C2SC1
• PubChem CID: 85469571
• Poids moléculaire: 384.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Thiazinanes Imidazolinones Aryl chlorides Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolinone - 1,3-thiazinane - 2-imidazoline - Isothiourea - Azacycle - Organoheterocyclic compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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 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

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

Discover Target: GPR55

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 7.7, Max Conc. mM: 20
• Poids moléculaire: 384.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 384.07 Da
• Monoisotopic Mass: 384.07 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 586.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1