Molecule ID: 50992434

IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide;methylsulfinylmethane

Description: The molecule is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib.

SMILES: CC(O)=Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.CS(C)=O

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

InChI: InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: nan