Cav 2.2 blocker 1 - ≥99% , CAS No.1567335-29-8

CAS: 1567335-29-8 Cat. No.: C412110 分子式: C₂₅H₂₉ClN₂O₂ 分子量: 424.96

GRADE & PURITY ≥99%

Synonyms

compound 91H-​Pyrazole,5-​(4-​chlorophenyl)​-​1-​(2-​methoxyphenyl)​-​3-​(tetrahydro-​2,​2,​6,​6-​tetramethyl-​2H-​pyran-​4-​yl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Cav 2.2 blocker 1 Cav 2.2 blocker 1 (compound 9) is a N-type calcium channel (Cav 2.2) blocker for the treatment of pain with IC50 of 0.001 μM.

Targets

Cav 2.2 (Cell-free assay) 0.001 μM

Specifications

同義語

compound 91H-​Pyrazole,5-​(4-​chlorophenyl)​-​1-​(2-​methoxyphenyl)​-​3-​(tetrahydro-​2,​2,​6,​6-​tetramethyl-​2H-​pyran-​4-​yl)​-

仕様と純度

≥99%

生化学的・生理学的メカニズム

Cav 2.2 blocker 1 (compound 9) is a N-type calcium channel (Cav 2.2) blocker for the treatment of pain with IC50 of 0.001 μM.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

製品の性質

• ALogP: 6.318
• hba_count: 3
• 回転可能な結合: 4

名前と識別子

• パブケム・シド: 504772317
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772317
• カノニカル・スマイル: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C
• IUPAC Name: 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
• InChIKey: LDURKOGJFOYENC-UHFFFAOYSA-N
• INCHI: 1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
• 異性体SMILES: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C
• 分子量: 424.96
• Reaxy-Rn: 26613042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26613042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Oxanes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Oxane - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Oxacycle - Dialkyl ether - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

CACNA1B Tclin Voltage-dependent N-type calcium channel subunit alpha-1B (3 Activities)

Discover Target: CACNA1B

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit (743 Activities)

Discover Target: CACNA1B

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

U2OS (164939 Activities)

Explore this target

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

関連ターゲット（非人間）

Rattus norvegicus (775804 Activities)

Explore this target

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

Cacna1c Voltage-gated L-type calcium channel (1164 Activities)

Discover Target: Cacna1c

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro Ethanol: 15 mg/mL (35.29 mM); DMSO: 12 mg/mL (28.23 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 12
• DMSO（mM） 最大溶解度: 28.2379518072289
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 425.000 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 424.192 Da
• Monoisotopic Mass: 424.192 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 559.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1567335-29-8, the molecular formula is C25H29ClN2O2, and the molecular weight is 424.96 g/mol. InChIKey LDURKOGJFOYENC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.