Tedalinab - ≥99% , Cannabinoid CB2 receptor agonist, CAS No.916591-01-0, Cannabinoid CB2 receptor agonist

CAS: 916591-01-0 Cat. No.: T649025 Formula: C₁₉H₂₁F₂N₃O Molecular Weight: 345.4 PubChem CID: 67029278

GRADE & PURITY ≥99%

Synonyms

4,7-Methano-1H-indazole-3-carboxamide, 1-(2,4-difluorophenyl)-N-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-, (4S,7R)- | SCHEMBL1431320 | AKOS040742702 | BDBM50005917 | TEDALINAB [WHO-DD] | (1R,7S)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tedalinab (GRC-10693) is a potent, orally active, and selective cannabinoid receptor 2 (CB2) agonist. Tedalinab has >4700-fold functional selectivity for CB2 over CB1 . Tedalinab has potential for neuropathic pain and osteoarthritis treatment

Form:Solid

IC50& Target:CB2

Specifications

Synonyms

4,7-Methano-1H-indazole-3-carboxamide, 1-(2,4-difluorophenyl)-N-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-, (4S,7R)- | SCHEMBL1431320 | AKOS040742702 | BDBM50005917 | TEDALINAB [WHO-DD] | (1R,7S)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Tedalinab (GRC-10693) is a potent, orally active, and selective cannabinoid receptor 2 (CB2) agonist. Tedalinab has >4700-fold functional selectivity for CB2 over CB1 . Tedalinab has potential for neuropathic pain and osteoarthritis treatment.

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.

Action Type

AGONIST

Mechanism of action

Cannabinoid CB2 receptor agonist

Purity

≥99%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)C1=NN(C2=C1C3CCC2C3)C4=C(C=C(C=C4)F)F
• IUPAC Name: (1R,7S)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
• InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
• INCHI: 1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1
• Isomeric SMILES: CC(C)(C)NC(=O)C1=NN(C2=C1[C@H]3CC[C@@H]2C3)C4=C(C=C(C=C4)F)F
• PubChem CID: 67029278
• Molecular Weight: 345.4

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 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic 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)

CNR2 Tchem Cannabinoid receptor 2 (2 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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (289.53 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 345.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 345.165 Da
• Monoisotopic Mass: 345.165 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 537.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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