264624-40-0
AlkaPlorer ID: AK017580
Synonym: "6'-Debromo-cis-3,4-dihydrohamacanthin B", "cis-6''-Debromo-3,4-dihydrohamacanthin"
IUPAC Name: (3S,5R)-5-(6-bromo-1H-indol-3-yl)-3-(1H-indol-3-yl)piperazin-2-one
Structure
SMILES: O=C1NC[C@@H](C2=CNC3=CC(Br)=CC=C23)N[C@H]1C1=CNC2=CC=CC=C12
InChI: InChI=1S/C20H17BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(26)19(25-18)15-9-22-16-4-2-1-3-12(15)16/h1-9,18-19,22-23,25H,10H2,(H,24,26)/t18-,19-/m0/s1
InChIKey: BAHAHDZOJKHNMC-OALUTQOASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Spongosorites | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Spongosorites | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 409.2870000000001
TPSA？: 72.71000000000001
MolLogP？: 3.9135000000000018
Number of H-Donors: 4
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Enterobacter cloacae | Enterobacter cloacae | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Enterococcus faecium | Enterococcus faecium | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Escherichia coli | Escherichia coli | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Homo sapiens | A549 | ED50 | 4.2 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | HCT-15 | ED50 | 6.3 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | SK-MEL-2 | ED50 | 7.1 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | SK-OV-3 | ED50 | 6.0 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | XF498 | ED50 | 6.8 | ug ml-1 | 10.1021/np060206z |
| Klebsiella aerogenes | Klebsiella aerogenes | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Klebsiella oxytoca | Klebsiella oxytoca | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Streptococcus pyogenes | Streptococcus pyogenes | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| None | Unchecked | IC50 | 16.0 | nM | 10.1016/j.ejmech.2020.112245 |