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MK-4101

CAT: 0804-HY-100036-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100036-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MK-4101 is a Smoothened (SMO) antagonist (IC50 of 1.1 μM for 293 cells) and also a potent inhibitor of the hedgehog pathway (IC50 of 1.5 μM for mouse cells; IC50 of 1 μM for KYSE180 oesophageal cancer cells) . MK-4101 has robust antitumor activity that inhibits tumor cell proliferation and induces extensive apoptosis[1].
CAS Number
935273-79-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Hedgehog; Smo
Type
Reference compound
Related Pathways
Apoptosis; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/MK-4101.html
Purity
99.16
Solubility
DMSO : ≥ 50 mg/mL
Smiles
FC(C1=CC=CC=C1C2=NN=C(C34CCC(C5=NOC(C6CC(F)(F)C6)=N5)(CC4)CC3)N2C)(F)F
Molecular Formula
C24H24F5N5O
Molecular Weight
493.47
Precautions
H302, H315, H319, H335
References & Citations
[1]Filocamo G et al. MK-4101, a Potent Inhibitor of the Hedgehog Pathway, Is Highly Active against Medulloblastoma and Basal Cell Carcinoma. Mol Cancer Ther. 2016 Jun;15 (6) :1177-89.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-(3,3-Difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]bicyclo[2.2.2]oct-1-yl]-1,2,4-oxadiazole
CAS Number935273-79-3
PubChem CID16222379
IUPAC Name5-(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
Molecular FormulaC24H24F5N5O
Molecular Weight493.5
XLogP5
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity779
SMILES
CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F
InChI
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
InChIKey
HKJOIWLYDJCTQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(3,3-Difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]bicyclo[2.2.2]oct-1-yl]-1,2,4-oxadiazole
CAS: 935273-79-3
CID: 16222379
Formula: C24H24F5N5O
MW: 493.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.5
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass493.19010122
Monoisotopic Mass493.19010122
Topological Polar Surface Area69.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS131426MK-4101 (MK 4101; MK4101)
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