≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
HGPR91 antagonist 1 is a potent and selective small molecule hGPR91 antagonist with an IC 50 of 7 μM
In Vivo
HGPR91 antagonist 1 leads to 59, 76% inhibition of ΔMAP at 2, 4 hours and has shown rat plasma protein binding 99%. HGPR91 antagonist 1 has engaged the target under the in vivo condition. HGPR91 antagonist 1 has clearance (CL) of 0.2 nmol/min/mg of RLM . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Wistar rats Dosage: 100 mg/kg Administration: I.p.; 2 and 4 hours Result: Led to 59 and 76% inhibition of ΔMAP at 2 and 4 hours.
Form:Solid
IC50& Target:IC50: 7 μM (HGPR91)
| Canonical Smiles | CC(C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F)NC(=O)CC3=CC=C(C=C3)C4=NC5=C(C=CC=N5)C=C4 |
|---|---|
| IUPAC Name | N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[4-(1,8-naphthyridin-2-yl)phenyl]acetamide |
| InChIKey | SSQLYMLUWZAJTK-IBGZPJMESA-N |
| INCHI | 1S/C31H23F4N3O/c1-19(21-8-10-22(11-9-21)25-12-14-27(32)26(18-25)31(33,34)35)37-29(39)17-20-4-6-23(7-5-20)28-15-13-24-3-2-16-36-30(24)38-28/h2-16,18-19H,17H2,1H3,(H,37,39)/t19-/m0/s1 |
| Isomeric SMILES | C[C@@H](C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F)NC(=O)CC3=CC=C(C=C3)C4=NC5=C(C=CC=N5)C=C4 |
| PubChem CID | 53358775 |
| Molecular Weight | 529.53 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Phenylpyridines Trifluoromethylbenzenes Phenylacetamides Naphthyridines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Biphenyl - 2-phenylpyridine - Trifluoromethylbenzene - Phenylacetamide - Naphthyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Solubility | DMSO : ≥ 125 mg/mL (236.06 mM) |
|---|---|
| Molecular Weight | 529.500 g/mol |
| XLogP3 | 6.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 529.178 Da |
| Monoisotopic Mass | 529.178 Da |
| Topological Polar Surface Area | 54.900 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 793.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
