Sonidegib phosphateProduct ingredient for Sonidegib
- Name
- Sonidegib phosphate
- Drug Entry
- Sonidegib
Sonidegib is a Hedgehog signaling pathway inhibitor (via smoothened antagonism) developed as an anticancer agent by Novartis. It was FDA approved in 2015 for the treatment of basal cell carcinoma.
- Accession Number
- DBSALT001253
- Structure
Structure for Sonidegib phosphate (DBSALT001253)
- Synonyms
- sonidegib bisphosphate / sonidegib diphosphate
- UNII
- W421AI34UW
- CAS Number
- 1218778-77-8
- Weight
- Average: 681.495
Monoisotopic: 681.146417347 - Chemical Formula
- C26H32F3N3O11P2
- InChI Key
- RWIVSVMMGFFZIJ-VWDRLOGHSA-N
- InChI
- 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+;;
- IUPAC Name
- N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)
- SMILES
- OP(O)(O)=O.OP(O)(O)=O.[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=NC=C(C=C1)N=C(O)C1=CC=CC(=C1C)C1=CC=C(OC(F)(F)F)C=C1
- External Links
- KEGG Drug
- D10729
- ChemSpider
- 29738723
- ChEBI
- 90864
- ChEMBL
- CHEMBL3137317
- Wikipedia
- Sonidegib
- Predicted Properties
Property Value Source Water Solubility 0.00102 mg/mL ALOGPS logP 5.54 ALOGPS logP 7.19 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 6.31 Chemaxon pKa (Strongest Basic) 4.61 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.18 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 126.09 m3·mol-1 Chemaxon Polarizability 49.8 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon