PF-8380 - Moligand™, ≥98% , Inhibitor of autotaxin, CAS No.1144035-53-9, Inhibitor of autotaxin

CAS: 1144035-53-9 Cat. No.: P126449 Summenformel: C₂₂H₂₁Cl₂N₃O₅ Molekulargewicht: 478.33

GRADE & PURITY Moligand™, ≥98%

Synonyms

HMS3740G07 | 4-[3-Oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylic acid 3,5-dichlorobenzyl ester | CCG-269523 | 3,5-Dichlorobenzyl-[4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]]piperazine-1-carboxylate | 1-Piperazinecarboxyli

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

PF-8380 is a potent and specific autotaxin inhibitor with an IC50 value of 2.8 nM.
A substrate competitive and tight-binding inhibitor of autotaxin.

Specifications

Synonyme

HMS3740G07 | 4-[3-Oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]piperazine-1-carboxylic acid 3,5-dichlorobenzyl ester | CCG-269523 | 3,5-Dichlorobenzyl-[4-[3-oxo-3-(2-oxo-2,3-dihydrobenzoxazol-6-yl)propyl]]piperazine-1-carboxylate | 1-Piperazinecarboxyli

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

PF-8380 is an orally bioavailable piperazinylbenzoxazolone compound that acts as a substrate competitive and tight-binding inhibitor of autotaxin activity {IC50 = 2.8 and 1.7 nM for recombinant human enzyme-β isoform employing FS-3 and LPC (lysophosphatid

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of autotaxin

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528766624
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528766624
• Kanonisches Lächeln: C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)Cl)Cl
• IUPAC Name: (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
• InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
• INCHI: 1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
• Isomere SMILES: C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)Cl)Cl
• WGK Deutschland: 3
• Molekulargewicht: 478.33
• Reaxy-Rn: 20608196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20608196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Benzyloxycarbonyls Piperazine carboxylic acids Aryl alkyl ketones Dichlorobenzenes N-alkylpiperazines Aryl chlorides Beta-amino ketones Oxazoles Heteroaromatic compounds Carbamate esters Trialkylamines Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Benzoxazolone - Piperazine-1-carboxylic acid - 1,3-dichlorobenzene - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - N-alkylpiperazine - Beta-aminoketone - Aryl chloride - Aryl halide - Piperazine - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Carbamic acid ester - Oxazole - Azole - Tertiary aliphatic amine - Ketone - Tertiary amine - Azacycle - Oxacycle - Amine - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (100 mM), water (slightly), DMF (~5 mg/ml), and DMF:PBS (pH 7.2)(1:6) (~0.14 mg/ml).
• Molekulargewicht: 478.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 477.086 Da
• Monoisotopic Mass: 477.086 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 693.000
• 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