WAY-272172 - ≥95% , CAS No.702650-31-5

CAS: 702650-31-5 Cat. No.: W418301 Summenformel: C₁₇H₁₈N₂O₃S Molekulargewicht: 330.40142 PubChem CID: 2952694

GRADE & PURITY ≥95%

Synonyms

1-[3-(3,4-Dimethoxyphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

MicroRNA modulators; microRNA (miR) modulators; MicroRNA modulators;

Specifications

Synonyme

1-[3-(3,4-Dimethoxyphenyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥95%

Produkteigenschaften

ALogP

2.565

Rotationsfähige Bindung

4

Namen und Kennungen

Pubchem Sid

488194126

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194126

Kanonisches Lächeln

CC(=O)N1C(CC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CS3

IUPAC Name

1-[5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

InChIKey

RNPSRUXKALCOTR-UHFFFAOYSA-N

INCHI

1S/C17H18N2O3S/c1-11(20)19-14(17-5-4-8-23-17)10-13(18-19)12-6-7-15(21-2)16(9-12)22-3/h4-9,14H,10H2,1-3H3

Isomere SMILES

CC(=O)N1C(CC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CS3

PubChem CID

2952694

Molekulargewicht

330.40142

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Thiophenes Pyrazolines Heteroaromatic compounds Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyrazoline - Thiophene - Heteroaromatic compound - Acetamide - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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microRNA 21 (64692 Activities)

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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

Zugehörige Ziele (nicht menschlich)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

Discover Target: Pkm

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

Plasmodium falciparum (966862 Activities)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 330.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 330.104 Da
• Monoisotopic Mass: 330.104 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1