Ziritaxestat (GLPG1690) - Moligand™, ≥98% , Autotaxin inhibitor, CAS No.1628260-79-6, Autotaxin inhibitor

CAS: 1628260-79-6 Cat. No.: Z414252 Peso molecular: 588.7 Número EC: 856-044-3 PubChem CID: 90420193

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2-Amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid # | AC-36149 | GLPG-1690(Ziritaxestat) | MFCD31544330 | Ziritaxestat [USAN] | WHO 11017 | GTPL9561 | 2-[[2-Ethyl-8-Methyl-6-[4-[2-(3-Oxidanylazetidin-1-Yl)-2-Oxidanylidene-Ethyl]piperazin-1-Yl]imidaz

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Ziritaxestat (GLPG1690) Ziritaxestat (GLPG1690) is a selective autotaxin inhibitor with an IC50 of 131 nM and Ki of 15 nM.

Targets

Autotaxin 15 nM(Ki)

In vivo

Ziritaxestat (GLPG1690) decreases LPA levels in a sustainable manner, in mouse plasma, from a dose of 3 mg/kg onward. It demonstrates significant activity in the mouse BLM-induced fibrosis model at doses of 10 and 30 mg/kg twice a day.

Specifications

Sinónimos

(2-Amino-4-oxo-4, 5-dihydro-1, 3-thiazol-5-yl)acetic acid # | AC-36149 | GLPG-1690(Ziritaxestat) | MFCD31544330 | Ziritaxestat [USAN] | WHO 11017 | GTPL9561 | 2-[[2-Ethyl-8-Methyl-6-[4-[2-(3-Oxidanylazetidin-1-Yl)-2-Oxidanylidene-Ethyl]piperazin-1-Yl]imidaz

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Ziritaxestat (GLPG1690) is a selective autotaxin inhibitor with an IC50 of 131 nM and Ki of 15 nM.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Autotaxin inhibitor

Pureza

≥98%

Propiedades del producto

• ALogP: 4.8

Nombres e identificadores

• Pubchem Sid: 504772579
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772579
• Sonrisas canónicas: CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F
• IUPAC Name: 2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
• INCHI: 1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
• Isómeros SMILES: CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F
• PubChem CID: 90420193
• Peso molecular: 588.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines
        • Level5 Pyridinylpiperazines
          • Level6 6-piperazinylimidazo[1,2-a]pyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Pyridinylpiperazines
• Direct Parent: 6-piperazinylimidazo[1,2-a]pyridines
• Alternative Parents: Alkyldiarylamines N-arylpiperazines Alpha amino acids and derivatives N-piperazineacetamides Imidazo[1,2-a]pyridines Imidazopyridines 2,4,5-trisubstituted thiazoles Dialkylarylamines Aminopyridines and derivatives Fluorobenzenes N-alkylpiperazines Methylpyridines 2-amino-1,3-thiazoles Aminoimidazoles Aryl fluorides N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azetidines Trialkylamines Secondary alcohols Azacyclic compounds Nitriles Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-piperazinylimidazo[1,2-a]pyridine - Alkyldiarylamine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Imidazo[1,2-a]pyridine - Imidazopyridine - 2,4,5-trisubstituted 1,3-thiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Fluorobenzene - Methylpyridine - Halobenzene - N-alkylpiperazine - Aminoimidazole - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - 1,3-thiazol-2-amine - Benzenoid - Thiazole - Tertiary carboxylic acid amide - Azole - Imidazole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azetidine - Carboxamide group - Amino acid or derivatives - Carbonitrile - Carboxylic acid derivative - Azacycle - Nitrile - Organic oxide - Amine - Organofluoride - Organonitrogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Cyanide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-piperazinylimidazo[1,2-a]pyridines. These are aromatic heteropolycyclic compounds containing a piperidine ring that is N-linked to the 5-position of an imidazo[1,2-a]pyridine ring system.
• 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

Objetivos asociados (humanos)

ENPP2 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (13 Activities)

Discover Target: ENPP2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Homo sapiens (32628 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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MDA-MB-231 (73002 Activities)

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

NCI-H1581 (382 Activities)

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NCI-H2228 (1030 Activities)

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Hep 3B2 (2332 Activities)

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Objetivos asociados (no humanos)

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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RAW264.7 (28094 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

ENPP2 Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (3 Activities)

Discover Target: ENPP2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 100 mg/mL (169.86 mM); Ethanol: 4 mg/mL (6.79 mM); Water: Insoluble
• Peso molecular: 588.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 588.243 Da
• Monoisotopic Mass: 588.243 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 995.000
• 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