Molecule ID: 9846868

IUPAC Name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid

Description: The molecule is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a L-leucine derivative, a N-acyl-L-amino acid, a member of naphthalenes, a biaryl, a member of imidazoles, a member of benzamides, a substituted aniline and a secondary amino compound. It is a conjugate base of a GGTI-2133 free base(1+).

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

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]

InChI: InChI=1S/C27H28N4O3/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/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t25-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 5.0