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MK-4101

CAT: 1410-M16688-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M16688-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A novel potent, orally bioavailable and brain penetrating Hedgehog pathway (Hh) inhibitor that inhibits Smoothened (Smo) with IC50 of 1.1 uM.
CAS Number
935273-79-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
493.4723
Molecular Formula
C24H24F5N5O
Notes
Research use only, not for human use.
Receptor
Smoothened

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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