SPHINX31 - ≥98% , CAS No.1818389-84-2

CAS: 1818389-84-2 Cat. No.: S414196 分子式: C₂₇H₂₄F₃N₅O₂ 分子量: 507.51 PubChem CID: 91972002

GRADE & PURITY ≥98%

Synonyms

2-​Furancarboxamide,5-​(4-​pyridinyl)​-​N-​[2-​[4-​(2-​pyridinylmethyl)​-​1-​piperazinyl]​-​5-​(trifluoromethyl)​phenyl]​- | N-(2-(4-(pyridin-2-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)furan-2-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

2-​Furancarboxamide,5-​(4-​pyridinyl)​-​N-​[2-​[4-​(2-​pyridinylmethyl)​-​1-​piperazinyl]​-​5-​(trifluoromethyl)​phenyl]​- | N-(2-(4-(pyridin-2-ylmethyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-5-(pyridin-4-yl)furan-2-carboxamide

仕様と純度

≥98%

生化学的・生理学的メカニズム

SPHINX31 is a SRPK1 inhibiror with an IC50 of 5.9 nM with highly selectivity for SRPK1 over SRPK2 (50-fold) and CLK1 (100-fold).

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。

純度

≥98%

製品の性質

ALogP

4.378

HBD数

1

回転可能な結合

7

名前と識別子

パブケム・シド

504772705

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772705

カノニカル・スマイル

C1CN(CCN1CC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=C(O4)C5=CC=NC=C5

IUPAC Name

5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

InChIKey

VURLRACCOCGFDB-UHFFFAOYSA-N

INCHI

1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)

異性体SMILES

C1CN(CCN1CC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=C(O4)C5=CC=NC=C5

PubChem CID

91972002

分子量

507.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Phenylpiperazines N-arylpiperazines Trifluoromethylbenzenes 2-heteroaryl carboxamides 2-pyridylmethylamines Aniline and substituted anilines Furoic acid and derivatives Dialkylarylamines N-alkylpiperazines Aralkylamines Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - N-arylpiperazine - Phenylpiperazine - Trifluoromethylbenzene - 2-heteroaryl carboxamide - Dialkylarylamine - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Furoic acid or derivatives - 2-pyridylmethylamine - Aralkylamine - N-alkylpiperazine - Pyridine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Furan - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Amine - Alkyl fluoride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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）

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

SRPK1 Tchem Serine/threonine-protein kinase SRPK1 (2359 Activities)

Discover Target: SRPK1

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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 DMSO: 25 mg/mL (49.26 mM); Ethanol: 13 mg/mL (25.61 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 25
• DMSO（mM） 最大溶解度: 49.2601131012197
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 507.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 507.188 Da
• Monoisotopic Mass: 507.188 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 742.000
• 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 1818389-84-2, the molecular formula is C27H24F3N5O2, and the molecular weight is 507.51 g/mol. InChIKey VURLRACCOCGFDB-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥98% 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 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.