Molecule ID: 10089677

IUPAC Name: 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine

Description: The molecule is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has a role as a metabolite, a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is an imidazopyridine, a member of pyrroles, an organobromine compound, an alkaloid and an aromatic amine.

SMILES: N=c1[nH]c2ccnc(-c3cc(Br)c(Br)[nH]3)c2[nH]1

SELFIES: [N][=C][NH1][C][=C][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][NH1][Ring1][#Branch1][=C][Ring1][=N][NH1][Ring1][S]

InChI: InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)

Molecular Properties:
- Polar Surface Area: 83.4 Ų
- LogP: 2.3