Molecule ID: 118987289

IUPAC Name: [4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-naphthalen-1-ylphenyl]-(1H-imidazol-5-ylmethyl)azanium;2,2,2-trifluoroacetate

Description: The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and a GGTI-2133 free base(1+).

SMILES: CC(C)C[C@H](N=C(O)c1ccc(NCc2cnc[nH]2)cc1-c1cccc2ccccc12)C(=O)O.O=C(O)C(F)(F)F

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]

InChI: InChI=1S/C27H28N4O3.C2HF3O2/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22;3-2(4,5)1(6)7/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34);(H,6,7)/t25-;/m0./s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: nan