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

CAS: 1567335-29-8 Cat. No.: C421875 Summenformel: C₂₅H₂₉ClN₂O₂ Molekulargewicht: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Produkteigenschaften

• ALogP: 6.318
• hba_count: 3
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 528763885
• Kanonisches Lächeln: 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
• Isomere SMILES: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C
• Molekulargewicht: 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
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Discover Target: CACNA1B

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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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)

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 12
• DMSO (mM) Maximale Löslichkeit: 28.2379518072289
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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