Molecule ID: 9578063

IUPAC Name: (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

Description: The molecule is a monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has a role as an animal metabolite, a marine metabolite and a H3-receptor antagonist. It is a ketoxime, a monomethoxybenzene, a member of bromobenzenes, a member of imidazoles and a monocarboxylic acid amide.

SMILES: COc1ccc(C/C(=N\O)C(O)=NCCc2cnc[nH]2)cc1Br

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][/C][=Branch1][Ring1][=N][\O][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][Br]

InChI: InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,22H,4-5,7H2,1H3,(H,17,19)(H,18,21)/b20-13+

Molecular Properties:
- Polar Surface Area: 99.6 Ų
- LogP: 2.6