Molecule ID: 24800541

IUPAC Name: [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

Description: The molecule is a C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has a role as a proteasome inhibitor, an apoptosis inducer and an antineoplastic agent. It is a threonine derivative, a phenylpyridine, a C-terminal boronic acid peptide and a secondary alcohol. It derives from a L-threonine.

SMILES: CC(C)C[C@H](N=C(O)[C@@H](N=C(O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C@@H1][Branch1][C][C][O][B][Branch1][C][O][O]

InChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: nan