Erismodegib
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Molecular Identity
Erismodegib
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID: 24775005
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.
2D Structure
Properties
C26H26F3N3O3
Molecular Formula
485.50
Molecular Weight
g/mol
485.1926
Exact Mass
Da
5.8
XLogP
Above Lipinski threshold
63.7
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
691
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
ErismodegibSonidegib956697-53-3LDE225NVP-LDE225LDE-225LDE 225NVP-LDE 2250RLU3VTK5MNVP-LDE-225CHEBI:90863DTXSID501009335N-(6-((cis-2,6-Dimethylmorpholin-4-yl)-3-pyridyl)-2-methyl-3-(4-(trifluoromethoxy)phenyl)benzamideN-(6-((2R,6S)-2,6-Dimethylmorpholin-4-yl)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)biphenyl-3-carboxamideN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
Data from PubChem (NCBI)
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