bunodosine 391
AlkaPlorer ID: AK107546
Synonym: 'BDS 391'
IUPAC Name: (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Structure
SMILES: O=C(O)[C@H](CC1=CN=CN1)N=C(O)CC1=CNC2=CC(Br)=CC=C12
InChI: InChI=1S/C16H15BrN4O3/c17-10-1-2-12-9(6-19-13(12)4-10)3-15(22)21-14(16(23)24)5-11-7-18-8-20-11/h1-2,4,6-8,14,19H,3,5H2,(H,18,20)(H,21,22)(H,23,24)/t14-/m0/s1
InChIKey: LOMFXKXCWNVMLI-AWEZNQCLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bunodosoma cangicum | Bunodosoma | Actiniidae | Actiniaria | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 391.2250000000001
TPSA？: 114.36
MolLogP？: 2.8484000000000007
Number of H-Donors: 4
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | Rattus norvegicus | Activity | None | None | 10.1021/np100738m |
| Rattus norvegicus | Rattus norvegicus | Inhibition | None | % | 10.1021/np100738m |