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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Moligand™, ≥98% Moligand™ 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
LY3214996 LY3214996 is a selective and novel ERK1/2 inhibitor with IC50 of 5 nM for both enzymes in biochemical assays. It potently inhibits cellular phospho-RSK1 in BRAF and RAS mutant cancer cell lines.
Targets
ERK1 (Cell-free assay); ERK2 (Cell-free assay) 5 nM; 5 nM
In vitro
In an unbiased tumor cell panel sensitivity profiling for inhibition of cell proliferation, tumor cells with MAPK pathway alterations including BRAF, NRAS or KRAS mutation are generally sensitivity to LY3214996. LY3214996 possesses an optimal balance of potency (hERK1 IC50 5 nM, hERK2 IC50 5nM, pRSK IC50 0.43 µM) and solubility.
In vivo
In tumor xenograft models, LY3214996 inhibits PD biomarker phospho-p90RSK1 in tumors and the PD effects are correlated with compound exposures and anti-tumor activities. LY3214996 shows either similar or superior anti-tumor activity as compared to other published ERK inhibitors in BRAF or RAS mutant cell lines and xenograft models. Oral administration of single-agent LY3214996 significantly inhibits tumor growth in vivo and is well tolerated in BRAF or NRAS mutant melanoma, BRAF or KRAS mutant colorectal, lung and pancreatic cancer xenografts or PDX models. In addition, LY3214996 has anti-tumor activity in a vemurafenib-resistant A375 melanoma xenograft model due to MAPK reactivation, may have potential for treatment of melanoma patients who have failed BRAF therapies. More importantly, LY3214996 can be combined with investigational and approved agents in preclinical models, particularly KRAS mutant models. Combination treatment of LY3214996 and CDK4/6 inhibitor abemaciclib is well tolerated and results in potent tumor growth inhibition or regression in multiple in vivo cancer models, including KRAS mutant colorectal and non-small cell lung cancers. LY3214996 has good PK properties (dog, AUCoral 23800 nM*hr, CL 12.1 mL/min/kg, bioavailability 75.4%), IVTI (TED50 =16 mg/kg pRSK1) and demonstrates significant in vivo efficacy in several human cancer xenograft models.
| ALogP | 2.664 |
|---|---|
| hba_count | 5 |
| Recuento HBD | 1 |
| Enlace rotable | 6 |
| Pubchem Sid | 504772950 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772950 |
| Sonrisas canónicas | CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C |
| IUPAC Name | 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one |
| InChIKey | JNPRPMBJODOFEC-UHFFFAOYSA-N |
| INCHI | 1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) |
| Isómeros SMILES | CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C |
| Peso molecular | 453.56 |
| Reaxy-Rn | 29638130 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29638130&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Thiophenes |
| Subclass | 2,3,5-trisubstituted thiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,3,5-trisubstituted thiophenes |
| Alternative Parents | Aminopyrimidines and derivatives Morpholines Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Trialkylamines Lactams Amino acids and derivatives Secondary amines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2,3,5-trisubstituted thiophene - Aminopyrimidine - Pyrimidine - Oxazinane - Morpholine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Solubilidad | Solubility (25°C) In vitro DMSO: 27 mg/mL (59.52 mM); Ethanol: 16 mg/mL (35.27 mM); Water: Insoluble; |
|---|---|
| DMSO (mg/ml) Solubilidad máxima | 27 |
| DMSO (mM) Solubilidad máxima | 59.529059 |
| Agua (mg/ml) Solubilidad máxima | <1 |
| Peso molecular | 453.600 g/mol |
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 453.195 Da |
| Monoisotopic Mass | 453.195 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 677.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
| 1. Chen Xue, Zhou Xing-Yue, Lan Cai, Fu Hai-Jun, Li Zhi-Chao, Chen Meng-Yi, Wen Yong-Ping, Yu Lu, Qin Da-Lian, Wu An-Guo, Wu Jian-Ming, Zhou Xiao-Gang. (2025) Araloside A Induces Raf/MEK/ERK-Dependent Autophagy to Mitigate Alzheimer’s and Parkinson’s Pathology in Cellular and C. elegans Models. MOLECULAR NEUROBIOLOGY, [PMID:40742404] [10.1007/s12035-025-05242-4] |
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