LDE225 (phosphate)

LDE225 is a smoothened (Smo) antagonist (IC50s = 1.3 and 2.5 nM for mouse and human Smo, respectively). In vivo, LDE225 (20 mg/kg per day) inhibits Gli1 mRNA expression and prevents tumor growth in an orthotopic Ptch+/- p53-/- medulloblastoma mouse allograft model. Formulations containing LDE225 have been used in the treatment of locally advanced basal cell carcinomas.Formal Name: rel-N-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide, diphosphate. CAS Number: 1218778-77-8. Synonyms: Erismodegib, NVP-LDE225, Sonidegib. Molecular Formula: C26H26F3N3O3 . 2H3PO4. Formula Weight: 681.5. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: DMF: 10 mg/ml, DMSO: 10 mg/ml, Ethanol: 10 mg/ml, Ethanol:PBS (pH 7.2) (1:2): 0.3 mg/ml. lambdamax: 276 nm. SMILES: C[C@@H]1CN(C2=NC=C(NC(C3=CC=CC(C4=CC=C(OC(F)(F)F)C=C4)=C3C)=O)C=C2)C[C@H](C)O1.OP(O)(O)=O.OP(O)(O)=O. InChi Code: InChI=1S/C26H26F3N3O3.2H3O4P/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)29,2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33),2*(H3,1,2,3,4)/t16-,17+,,. InChi Key: RWIVSVMMGFFZIJ-VWDRLOGHSA-N.