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Erismodegib

CAT: 0926-FE22786-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FE22786-01Size:25 mg
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CAS Number
956697-53-3
Synonyms
Rel-N-[6-[ (2R,6S) -2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'- (trifluoromethoxy) -1,1'-biphenyl]-3-carboxamide; LDE 225; NVP-L DE 225
MDL Number
MFCD18452861
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
Molecular Formula
C26H26F3N3O3
Molecular Weight
485.5 g/mol
Controlled
No

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 Number956697-53-3
PubChem CID24775005
IUPAC NameN-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Molecular FormulaC26H26F3N3O3
Molecular Weight485.5
XLogP5.8
Topological Polar Surface Area63.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity691
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
2D structure of Sonidegib
CAS: 956697-53-3
CID: 24775005
Formula: C26H26F3N3O3
MW: 485.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.5
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass485.19262619
Monoisotopic Mass485.19262619
Topological Polar Surface Area63.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-E615200-10MGErismodegib
TRC-E615202-25MGErismodegib-d4
AR-E10248-01Erismodegib Diphosphate
AR-E10247-01N-Nitroso Erismodegib
AR-E10245-01Erismodegib Impurity 1
MBS577279LDE225 (NVP-LDE225, Erismodegib)
AR-E10246-01Erismodegib Impurity 1-d4
B2266-200LDE225 (NVP-LDE225,Erismodegib)

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