10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
Information
TRPM8 antagonist 2 TRPM8 antagonist 2 (TRPM8 Antagonist) is a potent and selective antagonist of TRPM8 with IC50 of 0.2 nM that can be used for the pharmacological treatment of neuropathic pain syndromes.
Targets
TRPM8 (Cell-free assay) 0.2 nM
| ALogP | 5.527 |
|---|---|
| Contagem HBD | 1 |
| Ligação rotativa | 9 |
| Pubchem Sid | 528767441 |
|---|---|
| Sorrisos canónicos | COC(=O)C(CC1=CNC2=CC=CC=C21)N(CC3=CC=CC=C3)CC4=CC=CC=C4 |
| IUPAC Name | methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate |
| InChIKey | HHVOOJDLCVOLKI-VWLOTQADSA-N |
| INCHI | 1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1 |
| SMILES isoméricas | COC(=O)[C@H](CC1=CNC2=CC=CC=C21)N(CC3=CC=CC=C3)CC4=CC=CC=C4 |
| PubChem CID | 57055437 |
| Peso molecular | 398.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Classe | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | Indolyl carboxylic acids and derivatives 3-alkylindoles Phenylmethylamines Benzylamines Fatty acid esters Aralkylamines Substituted pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - Indolyl carboxylic acid derivative - 3-alkylindole - Indole - Indole or derivatives - Benzylamine - Phenylmethylamine - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| DMSO (mg/mL) Solubilidade máxima | 80 |
|---|---|
| DMSO (mM) Solubilidade máxima | 200.752823086575 |
| Água (mg/mL) Solubilidade máxima | ＜1 |
| Peso molecular | 398.500 g/mol |
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Exact Mass | 398.199 Da |
| Monoisotopic Mass | 398.199 Da |
| Topological Polar Surface Area | 45.300 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 507.000 |
| 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 |
