Setipiprant (ACT-129968) - Moligand™, 10mM in DMSO , G protein-coupled receptor 44 antagonist, CAS No.866460-33-5, G protein-coupled receptor 44 antagonist

CAS: 866460-33-5 Cat. No.: S426449 Fórmula: C₂₄H₁₉FN₂O₃ Peso molecular: 402.43 PubChem CID: 49843471

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

(8-Fluoro-2-(napthalene-1-carbonyl)-1,2,3,4-tetrahydro-5H-pyrido(4,3-b)indol-5-yl)acetic acid | GTPL10180 | 2-[8-luoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid | Fire Cut 83D | 5H-Pyrido(4,3-b)indole-5-acetic acid, 8-f

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Setipiprant (ACT-129968) Setipiprant (ACT-129968, KYTH-105) is a selective, orally available antagonist of the prostaglandin D2 receptor 2 (DP2) that that has been shown to have greater specificity for DP2 (CRTH2) than for DP1.

Specifications

Sinónimos

(8-Fluoro-2-(napthalene-1-carbonyl)-1,2,3,4-tetrahydro-5H-pyrido(4,3-b)indol-5-yl)acetic acid | GTPL10180 | 2-[8-luoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid | Fire Cut 83D | 5H-Pyrido(4,3-b)indole-5-acetic acid, 8-f

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Setipiprant (ACT-129968, KYTH-105) is a selective, orally available antagonist of the prostaglandin D2 receptor 2 (DP2) that that has been shown to have greater specificity for DP2 (CRTH2) than for DP1.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

G protein-coupled receptor 44 antagonist

Propriedades do produto

ALogP

4.1

Nomes e identificadores

Pubchem Sid

528767280

Sorrisos canónicos

C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54

IUPAC Name

2-[8-fluoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

InChIKey

IHAXLPDVOWLUOS-UHFFFAOYSA-N

INCHI

1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

SMILES isoméricas

C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54

PubChem CID

49843471

Peso molecular

402.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Indolyl carboxylic acids and derivatives 3-alkylindoles Alpha amino acids and derivatives N-alkylindoles Substituted pyrroles Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalenecarboxamide - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - N-alkylindole - 3-alkylindole - Indole - Indole or derivatives - Aryl fluoride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Alvos associados (humanos)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (4 Activities)

Discover Target: PTGDR2

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)

Discover Target: PTGER2

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

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

PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)

Discover Target: PTGER1

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

PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)

Discover Target: PTGER4

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

PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)

Discover Target: PTGER3

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

LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)

Discover Target: LTB4R2

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

PTGDR Tclin Prostanoid DP receptor (1356 Activities)

Discover Target: PTGDR

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

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

PTGDR2 Tchem G protein-coupled receptor 44 (4688 Activities)

Discover Target: PTGDR2

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

Liver microsomes (16955 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 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

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)

Explore this target

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

CRTH2 Chemoattractant receptor-homologous molecule expressed on Th2 cells (44 Activities)

Discover Target: CRTH2

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

TyrR G-protein coupled receptor (1 Activities)

Discover Target: TyrR

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 402.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 402.138 Da
• Monoisotopic Mass: 402.138 Da
• Topological Polar Surface Area: 62.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 673.000
• 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