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AB269876

Sonidegib (NVP-LDE225, Erismodegib), smoothened (Smo) antagonist

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(1 Publication)

MW 485.5 Da. Potent and selective Smoothened antagonist. Blocks Hedgehog signaling pathway activity (IC50 = 1.3 nM (mouse) and 2.5 nM (human) in cell-free assays. Anti-tumor activity in mouse medulloblastoma allograft model.
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Chemical Structure - Sonidegib (NVP-LDE225, Erismodegib), smoothened (Smo) antagonist (AB269876)
  • Chemical Structure

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Chemical Structure - Sonidegib (NVP-LDE225, Erismodegib), smoothened (Smo) antagonist (AB269876)

Chemical structure of Sonidegib (NVP-LDE225, Erismodegib), smoothened (Smo) antagonist, 956697-53-3

Key facts

CAS number

956697-53-3

Form

Solid

form

Molecular weight

485.5 Da

Molecular formula

C<sub>2</sub><sub>6</sub>H<sub>2</sub><sub>6</sub>F<sub>3</sub>N<sub>3</sub>O<sub>3</sub>

PubChem

24775005

Nature

Synthetic

Solubility

Soluble in DMSO to 50 mM

Biochemical name

Sonidegib

Biological description

Potent and selective Smoothened antagonist. Blocks Hedgehog signaling pathway activity (IC50 = 1.3 nM (mouse) and 2.5 nM (human) in cell-free assays. Anti-tumor activity in mouse medulloblastoma allograft model.

Canonical smiles

CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F

Isomeric smiles

C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F

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+

InChiKey

VZZJRYRQSPEMTK-CALCHBBNSA-N

IUPAC Name

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide

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Properties and storage information

Shipped at conditions
Ambient - Can Ship with Ice
Appropriate short-term storage conditions
-20°C
Appropriate long-term storage conditions
-20°C
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Product protocols

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Publications (1)

Recent publications for all applications. Explore the full list and refine your search

Science advances 8:eabn2330 PubMed35857502

2022

Cell disorientation by loss of SHH-dependent mechanosensation causes cyclopia.

Applications

Unspecified application

Species

Unspecified reactive species

Daisuke Ohtsuka,Naoki Kida,Sang-Woo Lee,Naofumi Kawahira,Yoshihiro Morishita
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