Sonidegib

CAT: 0804-HY-16582A-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No

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CAT#:0804-HY-16582A-02Size:10 mM - 1 mL

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Description

Sonidegib (Erismodegib) is a potent and selective Smo antagonist with IC50 of 1.3 nM and 2.5 nM for mouse and human Smo in binding assay, respectively[1].

CAS Number

956697-53-3

Product Name Alternative

Erismodegib; LDE225; NVP-LDE225

UNSPSC

12352005

Hazard Statement

H302, H315, H319, H335

Target

Smo

Type

Reference compound

Related Pathways

Stem Cell/Wnt

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/lde225.html

Purity

99.94

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

O=C(C1=C(C)C(C(C=C2)=CC=C2OC(F)(F)F)=CC=C1)NC3=CC=C(N=C3)N4C[C@@H](C)O[C@@H](C)C4

Molecular Formula

C26H26F3N3O3

Molecular Weight

485.50

Precautions

H302, H315, H319, H335

References & Citations

[1]Pan S, et al. Discovery of NVP-LDE225, a Potent and Selective Smoothened Antagonist. ACS Med Chem Lett. 2010 Mar 16;1 (3) :130-4.|[2]Irvine DA, et al. Deregulated hedgehog pathway signaling is inhibited by the smoothened antagonist LDE225 (Sonidegib) in chronic phase chronic myeloid leukaemia. Sci Rep. 2016 May 9;6:25476.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

Launched

Citation 01

Chemical Information

Sonidegib

Sonidegib is a member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has a role as a Hedgehog signaling pathway inhibitor, an antineoplastic agent and a SMO receptor antagonist. It is a member of benzamides, a member of biphenyls, an aromatic ether, an organofluorine compound, an aminopyridine, a member of morpholines and a tertiary amino compound.

CAS Number	956697-53-3
PubChem CID	24775005
IUPAC Name	N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Molecular Formula	C26H26F3N3O3
Molecular Weight	485.5
XLogP	5.8
Topological Polar Surface Area	63.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	691

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

Chemical Structure

2D Structure

CAS: 956697-53-3

CID: 24775005

Formula: C26H26F3N3O3

MW: 485.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	485.5
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	485.19262619
Monoisotopic Mass	485.19262619
Topological Polar Surface Area	63.7 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	691
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
7826/10	Sonidegib
BUP06240-01	Sonidegib diphosphate
100942	Sonidegib phosphate
ESS0500-01	Sonidegib-D4
CS-O-32605	Sonidegib M48

Sonidegib

Chemical Information

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