WAY-312491 - ≥98% , CAS No.609792-38-3

CAS: 609792-38-3 Cat. No.: W416927 Formula: C₂₁H₂₄FN₃O₃S Peso molecolare: 417.5 PubChem CID: 1297801

GRADE & PURITY ≥98%

Synonyms

[4-(2-fluorophenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

11b-hydroxysteroid dehydrogenase type 1 inhibitor

Specifications

Sinonimi

[4-(2-fluorophenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

ALogP

3.675

Conteggio HBD

1

Legame rotabile

6

Nomi e identificatori

Pubchem Sid

528767862

Sorrisi canonici

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4F

IUPAC Name

[4-(2-fluorophenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

InChIKey

ICOYENDSFPJMSB-UHFFFAOYSA-N

INCHI

1S/C21H24FN3O3S/c22-19-5-1-2-6-20(19)23-13-15-24(16-14-23)21(26)17-7-9-18(10-8-17)29(27,28)25-11-3-4-12-25/h1-2,5-10H,3-4,11-16H2

Isomeri SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4F

PubChem CID

1297801

Peso molecolare

417.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzamides Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Tertiary carboxylic acid amides Sulfonyls Pyrrolidines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Pyrrolidine - Organic sulfonic acid or derivatives - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Amine - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Obiettivi associati (umani)

HepG2 (196354 Activities)

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 417.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 417.152 Da
• Monoisotopic Mass: 417.152 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 661.000
• 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