Dibromophakellin
AlkaPlorer ID: AK035364
Synonym: None
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
Structure
SMILES: N=C1N[C@H]2N3C(=CC(Br)=C3Br)C(=O)N3CCC[C@]23N1
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
InChIKey: MKCFBJDWCJAOTN-GXSJLCMTSA-N
Reference
Bioactive Alkaloids from the Tropical Marine Sponge Axinella carteri
PubChem CID: 42636938
LOTUS: LTS0258946
SuperNatural Ⅲ: SN0227816-04
NPASS: NPC28096
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Phakellia | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 389.0510000000002
TPSA？: 73.15
MolLogP？: 1.58517
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | ED50 | 17.8 | ug ml-1 | 10.1021/np9606106 |
| Homo sapiens | Alpha-2b adrenergic receptor | EC50 | 4200.0 | nM | 10.1016/j.bmc.2009.01.065 |
| Homo sapiens | KM-20L2 | ED50 | 20.1 | ug ml-1 | 10.1021/np9606106 |
| Homo sapiens | NCI-H460 | ED50 | 22.0 | ug ml-1 | 10.1021/np9606106 |
| Homo sapiens | OVCAR-3 | ED50 | 15.7 | ug ml-1 | 10.1021/np9606106 |
| Homo sapiens | SF-295 | ED50 | 18.8 | ug ml-1 | 10.1021/np9606106 |
| Homo sapiens | SK-MEL-5 | ED50 | 17.0 | ug ml-1 | 10.1021/np9606106 |
| None | Unchecked | IC50 | 18700.0 | nM | 10.1021/np300231f |
| None | Unchecked | IC50 | 25300.0 | nM | 10.1021/np300231f |
| None | Unchecked | IC50 | 27100.0 | nM | 10.1021/np300231f |
| None | Unchecked | IC50 | 100000.0 | nM | 10.1021/np300231f |