GSK484 - 10mM in DMSO , CAS No.1652591-81-5

CAS: 1652591-81-5 Cat. No.: G422050 Peso molecular: 510.03

GRADE & PURITY 10mM in DMSO

Synonyms

Pharmakon1600-01500687 | [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride | GSK484 | AKOS037643581 | (3S,4R)-3-amino-1-({2-[1-(cyclopropylmethyl)indol-2-yl]-7-methox

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

 product description：

GSK484 hydrochloride is a selective and reversible peptidylarginine deiminase 4 (PAD4) inhibitor. GSK484 hydrochloride demonstrates high affinity binding to PAD4 with IC50s of 50 nM in the absence of Calcium. In the presence of 2 mM Calcium, notably lower potency (250 nM) is observed.

Specifications

Sinónimos

Pharmakon1600-01500687 | [(3S, 4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride | GSK484 | AKOS037643581 | (3S, 4R)-3-amino-1-({2-[1-(cyclopropylmethyl)indol-2-yl]-7-methox

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Potent and reversible inhibitor of PAD4 (Protein Arginine Deiminase 4) (IC 50 = 50 nM). Selective for PAD4 over PAD1-3. GSK484 binds at a different site from the amidines, a conformation of the PAD4 active site where part of the site is re-ordered to form

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C=C(C=C2OC)C(=O)N3CCC(C(C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6.Cl
• IUPAC Name: [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
• InChIKey: MULKOGJHUZTANI-ADMBKAPUSA-N
• INCHI: 1S/C27H31N5O3.ClH/c1-30-25-20(11-18(13-24(25)35-2)27(34)31-10-9-23(33)19(28)15-31)29-26(30)22-12-17-5-3-4-6-21(17)32(22)14-16-7-8-16;/h3-6,11-13,16,19,23,33H,7-10,14-15,28H2,1-2H3;1H/t19-,23+;/m0./s1
• Isómeros SMILES: CN1C2=C(C=C(C=C2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6.Cl
• Peso molecular: 510.03
• Reaxy-Rn: 39719303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39719303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: N-alkylindoles Benzimidazoles Indoles Anisoles Alkyl aryl ethers Aminopiperidines Substituted pyrroles N-substituted imidazoles Heteroaromatic compounds Tertiary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - N-alkylindole - Benzimidazole - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - 3-aminopiperidine - N-substituted imidazole - Benzenoid - Substituted pyrrole - Pyrrole - Tertiary carboxylic acid amide - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Primary amine - Hydrochloride - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Primary aliphatic amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

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

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

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

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

U2OS (164939 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 510.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 509.219 Da
• Monoisotopic Mass: 509.219 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 780.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3

Referencias

1. Xiaolan Guo, Kailun Wu, Longrui Dang, Sitong Liu, Jing Xu, Runting Wang, Junyang Xu, Yiming Zhong, Zhao Chen, Buling Wu.  (2025)  Initial Insights into the NET-Associated ceRNA Network in Pulpitis: Transcriptomic and Functional Exploration.  INTERNATIONAL DENTAL JOURNAL,      [PMID:40902508] [10.1016/j.identj.2025.100958]