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Nvp-lde225

CAS No.:
956697-53-3
Catalog Number:
AG0039JC
Molecular Formula:
C26H26F3N3O3
Molecular Weight:
485.4981
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
250mg
95%
In Stock USA
United States
$558
- +
1g
95%
In Stock USA
United States
$1366
- +
Product Description
Catalog Number:
AG0039JC
Chemical Name:
Nvp-lde225
CAS Number:
956697-53-3
Molecular Formula:
C26H26F3N3O3
Molecular Weight:
485.4981
MDL Number:
MFCD16038928
IUPAC Name:
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
InChI:
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
InChI Key:
VZZJRYRQSPEMTK-CALCHBBNSA-N
SMILES:
C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)NC(=O)c1cccc(c1C)c1ccc(cc1)OC(F)(F)F
UNII:
0RLU3VTK5M
Properties
Complexity:
691  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
485.193g/mol
Formal Charge:
0
Heavy Atom Count:
35  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
485.507g/mol
Monoisotopic Mass:
485.193g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
63.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8  
Literature
Title Journal
Sonidegib: First Global Approval. Drugs 20150901
Absorption, distribution, metabolism, and excretion (ADME) of ¹⁴C-sonidegib (LDE225) in healthy volunteers. Cancer chemotherapy and pharmacology 20140701
Epigenetic targeting of Hedgehog pathway transcriptional output through BET bromodomain inhibition. Nature medicine 20140701
Identification of potent Yes1 kinase inhibitors using a library screening approach. Bioorganic & medicinal chemistry letters 20130801
Identification of a novel Smoothened antagonist that potently suppresses Hedgehog signaling. Bioorganic & medicinal chemistry 20121115
Smoothened antagonists reverse taxane resistance in ovarian cancer. Molecular cancer therapeutics 20120701
Hedgehog inhibition with the orally bioavailable Smo antagonist LDE225 represses tumor growth and prolongs survival in a transgenic mouse model of islet cell neoplasms. Annals of surgery 20111101
Topical treatment of Basal cell carcinomas in nevoid Basal cell carcinoma syndrome with a smoothened inhibitor. The Journal of investigative dermatology 20110801
Hedgehog fights back: mechanisms of acquired resistance against Smoothened antagonists. Cancer research 20110801
Discovery of NVP-LDE225, a Potent and Selective Smoothened Antagonist. ACS medicinal chemistry letters 20100610
Properties