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
MK-4101, a potent inhibitor of theHedgehogpathway, shows anti-tumor activity through the inhibition of proliferation and induction of extensive apoptosis in tumor cells.
Targets
SMO
In vitro
MK-4101 inhibits Hh signaling both in a reporter gene assay in an engineered mouse cell line (Gli_Luc) with IC50 = 1.5 µM and in human KYSE180 oesophageal cancer cells with an IC50 = 1 µM. Furthermore, MK-4101 displaced a fluorescently-labeled cyclopamine derivative from 293 cells expressing recombinant human SMO with an IC50 = 1.1 µM. MK-4101 arrests cells in G1 and G2 phases.
In vivo
MK-4101 has robust antitumor activity through the inhibition of proliferation and induction of extensive apoptosis in tumor cells. MK-4101 is highly efficacious against primary medulloblastomaand basal cell carcinoma(BCC) developing in the cerebellum and skin of Ptch1+/- mice. Pharmacokinetics of MK-4101 shows that it could be administered orally, showing a good bioavailability (F ≥ 87 %) with low-to-moderate plasma clearance in mice and rats. Moreover, it was well absorbed, and mainly excreted into the bile.
Cell Research(from reference)
Cell lines：BCC(basal cell carcinoma) cells
Concentrations：10 μM
Incubation Time：72 h
| ALogP | 4.784 |
|---|---|
| hba_count | 5 |
| 回転可能な結合 | 5 |
| パブケム・シド | 528765470 |
|---|---|
| カノニカル・スマイル | CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F |
| IUPAC Name | 5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole |
| InChIKey | HKJOIWLYDJCTQR-UHFFFAOYSA-N |
| INCHI | 1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3 |
| 異性体SMILES | CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F |
| 分子量 | 493.47 |
| Reaxy-Rn | 18296602 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18296602&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| 分類 | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,4-triazoles |
| Alternative Parents | Trifluoromethylbenzenes Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Trifluoromethylbenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxadiazole - 1,2,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
| DMSO（mg / mL） 最大溶解度 | 98 |
|---|---|
| DMSO（mM） 最大溶解度 | 198.5936328 |
| 水（mg / mL） 最大溶解度 | ＜1 |
| 分子量 | 493.500 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Exact Mass | 493.19 Da |
| Monoisotopic Mass | 493.19 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 779.000 |
| 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 |
