X-165 - Moligand™ , Inhibitor of autotaxin, CAS No.X614885, Inhibitor of autotaxin

CAS: X614885 Cat. No.: X614885 PubChem CID: 118417573

GRADE & PURITY Moligand™

Synonyms

(R)-N-(1-(1-(1H-INDAZOL-5-YL)-3-METHYL-2,4-DIOXO-1,3,8-TRIAZASPIRO(4,5)DECAN-8-YL)-3-METHYL-1-OXOBUTAN-2-YL)-2-FLUORO-5-(TRIFLUOROMETHYL)BENZAMIDE | G24JS5Y1KL | 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-tri

Storage

Room temperature

Specifications

Sinónimos

(R)-N-(1-(1-(1H-INDAZOL-5-YL)-3-METHYL-2,4-DIOXO-1,3,8-TRIAZASPIRO(4,5)DECAN-8-YL)-3-METHYL-1-OXOBUTAN-2-YL)-2-FLUORO-5-(TRIFLUOROMETHYL)BENZAMIDE | G24JS5Y1KL | 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-tri

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of autotaxin

Nombres e identificadores

• Sonrisas canónicas: CC([C@H](C(=O)N1CCC2(CC1)N(c1ccc3c(c1)cn[nH]3)C(=O)N(C2=O)C)NC(=O)c1cc(ccc1F)C(F)(F)F)C
• IUPAC Name: (R)-N-(1-(1-(1H-Indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
• InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
• INCHI: 1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1
• Isómeros SMILES: CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2C3=CC4=C(C=C3)NN=C4)C)NC(=O)C5=C(C=CC(=C5)C(F)(F)F)F
• PubChem CID: 118417573

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Hydantoins Trifluoromethylbenzenes Azaspirodecane derivatives 2-halobenzoic acids and derivatives N-acylpiperidines Indazoles Benzoyl derivatives N-acyl ureas Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Dicarboximides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - Hydantoin - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Azaspirodecane - Alpha-amino acid or derivatives - N-acyl-piperidine - Indazole - Benzopyrazole - Benzoyl - Ureide - N-acyl urea - Halobenzene - Fluorobenzene - Piperidine - Imidazolidinone - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous halide - Tertiary carboxylic acid amide - Pyrazole - Imidazolidine - Dicarboximide - Azole - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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 (2 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

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

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

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)

Discover Target: LPAR2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

Discover Target: LPAR3

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

ENPP1 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (635 Activities)

Discover Target: ENPP1

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is X614885. InChIKey CDSKRHGFXHZEQL-JOCHJYFZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.