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GSK484 - 10mM in DMSO, high purity , CAS No.1652591-81-5
Potent, reversible inhibitor of PAD4
Basic Description
Synonyms
1652591-81-5 | GSK484 | GSK484 HCl | ((3S,4R)-3-Amino-4-hydroxypiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone hydrochloride | GSK484 hydrochloride | GSK484 (hydrochloride) | PAD4 inhibitor GSK484 | 1652591-
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
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
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
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.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
INCHI
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
InChIKey
MULKOGJHUZTANI-ADMBKAPUSA-N
Smiles
CN1C2=C(C=C(C=C2OC)C(=O)N3CCC(C(C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6.Cl
Isomeric SMILES
CN1C2=C(C=C(C=C2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6.Cl
Molecular Weight
510.03
Reaxy-Rn
39719303
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39719303&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
510.000 g/mol
XLogP3
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
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