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

CAS: 257292-29-8 Cat. No.: K288031 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504773255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773255
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=C(C(=O)O1)C2=NCCSC(C2)C3=C(C=C(C=C3)OC)OC)O
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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T47D (39041 Activities)

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HCT-116 (91556 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

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NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 37.54, Max Conc. mM: 100
• Molecular Weight: 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