KF 38789 - ≥97%(HPLC) , CAS No.257292-29-8

CAS: 257292-29-8 Cat. No.: K288031 Formule: C₁₉H₂₁NO₅S Poids moléculaire: 375.44

GRADE & PURITY ≥97%(HPLC)

Synonyms

3-[7-(2,4-dimethoxyphenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione | 2H-Pyran-2-one, 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methyl- (9CI) | 4-(tert-butyloxycarbonyl)piperazin-2-one | 3-[7-(2,4-Dimethoxy-phen

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Vue d’ensemble

KF38789 is a selective inhibitor of P-selectin-PSGL-1 binding. KF38789 inhibits the binding of U937 cells to immobilized P-selectin immunoglobulin G chimeric protein (P-selectin-Ig) with an IC50 value of 1.97 μM.    

Specifications

Synonymes

3-[7-(2,4-dimethoxyphenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione | 2H-Pyran-2-one, 3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methyl- (9CI) | 4-(tert-butyloxycarbonyl)piperazin-2-one | 3-[7-(2,4-Dimethoxy-phen

Spécifications et pureté

≥97%(HPLC)

Mécanismes biochimiques et physiologiques

Selective inhibitor of P-selectin-mediated cell adhesion (IC50= 1.97μM) that displays no effects on L-selectin- and E-selectin-mediated adhesion. Blocks P-selectin-mediated bindingin vitroand leukocyte accumulationin vivo.

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥97%(HPLC)

Noms et identifiants

Pubchem Sid

504773255

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773255

Sourires canoniques

CC1=CC(=C(C(=O)O1)C2=NCCSC(C2)C3=C(C=C(C=C3)OC)OC)O

IUPAC Name

3-[7-(2,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

InChIKey

NHFIAAAMCYVRIW-UHFFFAOYSA-N

INCHI

1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3

Isomères SMILES

CC1=CC(=C(C(=O)O1)C2=NCCSC(C2)C3=C(C=C(C=C3)OC)OC)O

Poids moléculaire

375.44

Reaxy-Rn

11136208

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11136208&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Lactones Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkylthioethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Pyran - Heteroaromatic compound - Vinylogous acid - Ketimine - Lactone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkylthioether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Imine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 37.54, Max Conc. mM: 100
• Poids moléculaire: 375.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 375.114 Da
• Monoisotopic Mass: 375.114 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 642.000
• 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