LY223982 - Moligand™, ≥98% , Antagonist of BLT 1 receptor, CAS No.117423-74-2, Antagonist of BLT 1 receptor

CAS: 117423-74-2 Cat. No.: L340879 Peso molecular: 502.56

GRADE & PURITY Moligand™, ≥98%

Synonyms

L000032 | 3-{3-(2-Carboxy-ethyl)-4-[(E)-6-(4-methoxy-phenyl)-hex-5-enyloxy]-benzoyl}-benzoic acid | 5-(3-Carboxybenzoyl)-2-((6-(4-methoxyphenyl)-5-hexenyl)oxy)benzenepropanoic acid | XG52JC545T | SCHEMBL7202044 | UNII-XG52JC545T | 3-{3-(2-Carboxy-ethyl)-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

LY223982 is a potent and specific inhibitor of leukotriene B4 receptor, with an IC50 of 13.2 nM against [3H]LTB4 binding to LTB4 receptor.

Specifications

Sinónimos

L000032 | 3-{3-(2-Carboxy-ethyl)-4-[(E)-6-(4-methoxy-phenyl)-hex-5-enyloxy]-benzoyl}-benzoic acid | 5-(3-Carboxybenzoyl)-2-((6-(4-methoxyphenyl)-5-hexenyl)oxy)benzenepropanoic acid | XG52JC545T | SCHEMBL7202044 | UNII-XG52JC545T | 3-{3-(2-Carboxy-ethyl)-4

Especificaciones y pureza

Moligand™, ≥98%

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

ANTAGONIST

Mecanismo de acción

Antagonist of BLT 1 receptor

Pureza

≥98%

Propiedades del producto

• pKa: pKa: 3.81 (Predicted)
• Datos Ki: P2Y7: Ki= 7.8 nM (human); Leukotriene B4 receptor: Ki= 11 nM (human)

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C=CCCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O
• IUPAC Name: 3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]benzoyl]benzoic acid
• InChIKey: SYZSSLLFRVDRHL-QPJJXVBHSA-N
• INCHI: 1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+
• Isómeros SMILES: COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O
• CAS alternativo: 117423-74-2
• Términos de entrada MeSH: 5-(3-carboxybenzoyl)-2-((6-(4-methoxyphenyl)-5-hexenyl)oxy)benzenepropanoic acid;CGS 23131;LY 223982;LY 233978 disodium salt;LY-223982;SK and F 107324;SK and F-107324;SKF 107324
• Peso molecular: 502.56
• Reaxy-Rn: 61136187
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61136187&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenylpropanoic acids Benzoic acids Styrenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - 3-phenylpropanoic-acid - Benzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Styrene - Aryl ketone - Alkyl aryl ether - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

Objetivos asociados (humanos)

LTB4R Tchem Leukotriene B4 receptor 1 (14 Activities)

Discover Target: LTB4R

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

LTB4R Tchem Leukotriene B4 receptor 1 (1083 Activities)

Discover Target: LTB4R

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

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

Discover Target: GLP1R

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

Homo sapiens (32628 Activities)

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

U2OS (164939 Activities)

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

CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

LTB4R2 Tchem Leukotriene B4 receptor (773 Activities)

Discover Target: LTB4R2

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Objetivos asociados (no humanos)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Cavia porcellus (23802 Activities)

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

Oryctolagus cuniculus (11301 Activities)

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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

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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

SARS-CoV-2 (38078 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in 1:1 DMF:PBS (pH 7.2) (0.5 mg/ml), ethanol (0.1 mg/ml), DMF (20 mg/ml), and DMSO (~20 mg/ml).
• Índice de refracción: n20D1.61 (Predicted)
• Punto de ebullición (°C): ~753.8° C at 760 mmHg (Predicted)
• Peso molecular: 502.600 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 502.199 Da
• Monoisotopic Mass: 502.199 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1