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LY 288513 - ≥98%(HPLC), high purity , CAS No.147523-65-7, Antagonist of CCK 2 receptor
Basic Description
Synonyms
HMS3412H13 | Q27082731 | BRD-K24675965-001-02-5 | LY288513 | LY-288513 | 1-Pyrazolidinecarboxamide, N-(4-bromophenyl)-3-oxo-4,5-diphenyl-, (4S,5R)- | BDBM50092155 | BRD-K24675965-001-03-3 | SR-01000630775-1 | 3-Oxo-4,5-diphenyl-pyrazolidine-1-carboxylic a
Specifications & Purity
Moligand™, ≥98%(HPLC)
Biochemical and Physiological Mechanisms
Selective CCK2receptor antagonist (IC50values are 16 and > 30,000 nM for CCK2and CCK1respectively). Displays anxiolytic and antipsychotic propertiesin vivo.
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of CCK 2 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Stilbenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Stilbenes
Alternative Parents
N-phenylureas Bromobenzenes Pyrazolidinones Aryl bromides Semicarbazides Organic carbonic acids and derivatives Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Stilbene - N-phenylurea - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrazolidinone - Semicarbazide - Pyrazolidine - Carboxylic acid hydrazide - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
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
(4S,5R)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
INCHI
InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m0/s1
InChIKey
LMUQHXHWJWQXSD-PMACEKPBSA-N
Smiles
C1=CC=C(C=C1)C2C(N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4
Isomeric SMILES
C1=CC=C(C=C1)[C@H]2[C@@H](N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4
Alternate CAS
147523-65-7
MeSH Entry Terms
1-(4-bromophenylaminocarbonyl)-4,5-diphenyl-3-pyrazolidinone;LY 262691;LY 288512;LY 288513;LY-262691;LY-288512;LY262691;LY288513
Molecular Weight
436.3
Reaxy-Rn
13568691
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13568691&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 43.63, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 43.63, Max Conc. mM: 100
Molecular Weight
436.300 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
435.058 Da
Monoisotopic Mass
435.058 Da
Topological Polar Surface Area
61.400 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
552.000
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
1
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