Molecule ID: 42636938

IUPAC Name: (1R,5S)-3-amino-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,7,9-trien-11-one

Description: The molecule is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.

SMILES: N=C1N[C@H]2n3c(cc(Br)c3Br)C(=O)N3CCC[C@]23N1

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

InChI: InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 1.1