PSB-SB-487 - Moligand™,≥99% , CAS No.1399049-81-0

CAS: 1399049-81-0 Cat. No.: P648326 Molecular Weight: 408.53 PubChem CID: 70678101

GRADE & PURITY Moligand™, ≥99%

Synonyms

5-Hydroxy-3-(2-hydroxybenzyl)-7-(2-methylnonan-2-yl)-2h-chromen-2-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PSB-SB-487 is a potent GPR55 antagonist and CB 2 agonist with an IC 50 value of 0.113 µM for GPR55 , and a K i value of 0.292 µM for human CB 2 . PSB-SB-487 can be used for researching diabetes, Parkinson’s disease, neuropathic pain, and cancer

Form:Solid

IC50& Target:IC 50 : 0.113 µM (GPR55), K i : 0.292 µM (CB 2 )

Specifications

Synonyms

5-Hydroxy-3-(2-hydroxybenzyl)-7-(2-methylnonan-2-yl)-2h-chromen-2-one

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

PSB-SB-487 is a potent GPR55 antagonist and CB 2 agonist with an IC 50 value of 0.113 µM for GPR55 , and a K i value of 0.292 µM for human CB 2 . PSB-SB-487 can be used for researching diabetes, Parkinson’s disease, neuropathic pain, and cancer.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

MODULATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O
• IUPAC Name: 5-hydroxy-3-[(2-hydroxyphenyl)methyl]-7-(2-methylnonan-2-yl)chromen-2-one
• InChIKey: YNWOMOUVWNKICO-UHFFFAOYSA-N
• INCHI: 1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-15-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7,10,13-14H2,1-3H3
• Isomeric SMILES: CCCCCCCC(C)(C)C1=CC(=C2C=C(C(=O)OC2=C1)CC3=CC=CC=C3O)O
• PubChem CID: 70678101
• MeSH Entry Terms: 7-(1,1-dimethyloctyl)-5-hydroxy-3-(2-hydroxybenzyl)-2H-chromen-2-one;PSB-SB-487
• Molecular Weight: 408.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
• 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 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (244.78 mM; Need ultrasonic)
• Molecular Weight: 408.500 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 408.23 Da
• Monoisotopic Mass: 408.23 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 596.000
• 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