Molecule ID: 45138699

IUPAC Name: N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid

Description: The molecule is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a sonidegib.

SMILES: Cc1c(C(O)=Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O

SELFIES: [C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O].[O][=P][Branch1][C][O][Branch1][C][O][O].[O][=P][Branch1][C][O][Branch1][C][O][O]

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+;;

Molecular Properties:
- Polar Surface Area: 219.0 Ų
- LogP: nan