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SHA 68 - ≥98%(HPLC), high purity , CAS No.847553-89-3, Antagonist of NPS receptor
Selective Neuropeptide S receptor antagonist
Basic Description
Synonyms
EX-A4987 | MFCD22683843 | SHA68 | SHA-68 | AKOS024458196 | HY-108625 | N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide | Q7390157 | SHA 68 | N-[(4-fluorophenyl)methyl]-3-oxo-1,1-di(phenyl)-5,6,8,
Specifications & Purity
Moligand™, ≥98%(HPLC)
Biochemical and Physiological Mechanisms
Selective neuropeptide S receptor (NPSR) antagonist (IC50values are 22.0 and 23.8 nM for human NPSR Asn107 and Ile107 variants respectively). Displays no activity against a range of 14 GPCRs, including Vasotocin and oxytocin receptors.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of NPS receptor
Product Description
Description SHA 68 is a potent and selective non-peptide neuropeptide S receptor (NPSR) antagonist with IC50s of 22.0 and 23.8 nM for NPSR Asn107 and NPSR Ile107, respectively. SHA 68 has limited the blood-brain barrier (BBB) penetration and the activity in neuralgia.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylmethanes
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylmethanes
Alternative Parents
Piperazine carboxamides Fluorobenzenes Oxazolidinones Aryl fluorides Carbamate esters Ureas Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Diphenylmethane - Piperazine-1-carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,4-diazinane - Oxazolidinone - Piperazine - Oxazolidine - Carbamic acid ester - Urea - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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.
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
N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
INCHI
InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
InChIKey
SFRQIPRTNYHJHP-UHFFFAOYSA-N
Smiles
C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5
Isomeric SMILES
C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5
Alternate CAS
847553-89-3
PubChem CID
11374217
MeSH Entry Terms
3-oxo-1,1-diphenyltetrahydrooxazolo(3,4-a)pyrazine-7-carboxylic acid 4-fluorobenzylamide;SHA 68;SHA-68;SHA68 cpd
Molecular Weight
445.49
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 44.55, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 44.55, Max Conc. mM: 100
Molecular Weight
445.500 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
445.18 Da
Monoisotopic Mass
445.18 Da
Topological Polar Surface Area
61.900 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
681.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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L2318130