CL 218872 - ≥98%(HPLC) , CAS No.66548-69-4

CAS: 66548-69-4 Cat. No.: C288598 Molecular Weight: 278.24 EC Number: 636-288-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

UNII-O7GR5XL5B5 | AC-15943 | NCGC00025269-01 | 1,2,4-Triazolo[4,3-b]pyridazine, 3-methyl-6-[3-(trifluoromethyl)phenyl]- | SMR000326924 | AKOS024456755 | 2,3-Dihydro-4-hydroxy-2,5-dimethyl-3-furanone | 3-Methyl-6-(3-trifluoromethyl-phenyl)-[1,2,4]triazolo[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-O7GR5XL5B5 | AC-15943 | NCGC00025269-01 | 1, 2, 4-Triazolo[4, 3-b]pyridazine, 3-methyl-6-[3-(trifluoromethyl)phenyl]- | SMR000326924 | AKOS024456755 | 2, 3-Dihydro-4-hydroxy-2, 5-dimethyl-3-furanone | 3-Methyl-6-(3-trifluoromethyl-phenyl)-[1, 2, 4]triazolo[

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Benzodiazepine agonist displaying selectivity forα1 subunit-containing GABAAreceptors (Kivalues are 130, 1820, 1530, > 10000, 490 and > 10000 nM forα1, α2, α3, α4, α5 andα6-subunit containing receptors respectively). Orally active anxiolytic and anticonvulsan

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F
• IUPAC Name: 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
• InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
• INCHI: 1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
• Isomeric SMILES: CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F
• Molecular Weight: 278.24
• Reaxy-Rn: 1221941
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1221941&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Trifluoromethylbenzenes Triazolopyridazines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Trifluoromethylbenzene - Triazolopyridazine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

U2OS (164939 Activities)

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

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

GABRG2 Tclin GABA-A receptor; alpha-3/beta-3/gamma-2 (1250 Activities)

Discover Target: GABRG2

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

GABRA1 Tclin GABA-A receptor; alpha-1/beta-3/gamma-2 (1565 Activities)

Discover Target: GABRA1

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

GABRG2 Tclin GABA-A receptor; alpha-5/beta-3/gamma-2 (1334 Activities)

Discover Target: GABRG2

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

GABRG2 Tclin GABA-A receptor; alpha-2/beta-3/gamma-2 (949 Activities)

Discover Target: GABRG2

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

GABRG2 Tclin GABA-A receptor; alpha-6/beta-3/gamma-2 (367 Activities)

Discover Target: GABRG2

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

GABRB2 Tclin GABA A receptor alpha-3/beta-2/gamma-2 (101 Activities)

Discover Target: GABRB2

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

GABRB2 Tclin GABA A receptor alpha-6/beta-2/gamma-2 (27 Activities)

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Giardia (1682 Activities)

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 13.91, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 6.96, Max Conc. mM: 25
• Molecular Weight: 278.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 278.078 Da
• Monoisotopic Mass: 278.078 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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