Determine the necessary mass, volume, or concentration for preparing a solution.
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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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
Pexmetinib (ARRY-614) Pexmetinib (ARRY-614) is a potent, orally bioavailable, dual p38 MAPK/Tie-2 inhibitor with IC50 of 4 nM/18 nM in a HEK-293 cell line. Phase 1.
Targets
p38 MAPK ; Tie-2
In vitro
In HeLa cells, Pexmetinib inhibits phospho-HSP27 with IC50 of 2 nM. In isolated PBMCs and human whole blood cells, Pexmetinib inhibits LPS-Induced TNFα with IC50 of 4.5 nM and 313 nM, respectively.
In vivo
In male Swiss Webster mice, Pexmetinib (30 mg/kg, p.o.) inhibits the production of the proinfl ammatory cytokines TNFα and IL6 in response to lipopolysaccharide (LPS) or staphyloccus enterotoxin A. In established RPMI 8226 xenografts, ARRY-614 (25 mg/kg, p.o.) inhibits tumor growth and shows additive activity when combines with thalidomide. In ovarian carcinoma A2780 xenografts, ARRY-614 (30 mg/kg, p.o.) also shows additive tumor growth inhibition activity when combines with Taxol.
| ALogP | 5.3 |
|---|
| Pubchem Sid | 504769810 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504769810 |
| Canonical Smiles | CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO |
| IUPAC Name | 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea |
| InChIKey | LNMRSSIMGCDUTP-UHFFFAOYSA-N |
| INCHI | 1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) |
| Isomeric SMILES | CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO |
| PubChem CID | 24765037 |
| Molecular Weight | 556.63 |
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 | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Diarylethers Indazoles Phenoxy compounds Phenol ethers Fluorobenzenes Toluenes Aryl fluorides Heteroaromatic compounds Ureas Alkanolamines Azacyclic compounds Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diaryl ether - Phenylpyrazole - Indazole - Benzopyrazole - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Urea - Alkanolamine - Azacycle - Ether - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
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| Solubility | Solubility (25°C) In vitro DMSO: 100 mg/mL (179.65 mM); Ethanol: 100 mg/mL (179.65 mM); Water: Insoluble; |
|---|---|
| Molecular Weight | 556.600 g/mol |
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 556.26 Da |
| Monoisotopic Mass | 556.26 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 852.000 |
| 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 |
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