Cav 2.2 blocker 1 - 10mM in DMSO , CAS No.1567335-29-8

CAS: 1567335-29-8 Cat. No.: C421875 Fórmula: C₂₅H₂₉ClN₂O₂ Peso molecular: 424.96

GRADE & PURITY 10mM in DMSO

Synonyms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

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

Sinónimos

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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Propriedades do produto

• ALogP: 6.318
• hba_count: 3
• Ligação rotativa: 4

Nomes e identificadores

• Pubchem Sid: 528763885
• Sorrisos canónicos: 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
• SMILES isoméricas: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C
• Peso molecular: 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
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 12
• DMSO (mM) Solubilidade máxima: 28.2379518072289
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 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