Aldisine; 2-Bromo
AlkaPlorer ID: AK027663
Synonym: 2-Bromoaldisine
IUPAC Name: 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
Structure
SMILES: O=C1CCNC(=O)C2=C1C=C(Br)N2
InChI: InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)
InChIKey: INYSELGLAAADNH-UHFFFAOYSA-N
Reference
Novel bioactive bromopyrrole alkaloids from the Mediterranean sponge Axinella verrucosa
PubChem CID: 11064594
CAS: 96562-96-8
LOTUS: LTS0158239
NPASS: NPC2414
COCONUT: CNP0119961
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phakellia fusca | Phakellia | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 243.06
TPSA？: 61.96
MolLogP？: 1.0934
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia | Artemia | Activity | nan | None | 10.1021/np970479h |
| Homo sapiens | Caco-2 | IC50 | 10000.0 | nM | 10.1021/jm0102856 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | 2500.0 | nM | 10.1021/jm0102856 |
| Homo sapiens | LoVo | IC50 | 10000.0 | nM | 10.1021/jm0102856 |
| Homo sapiens | MAP kinase ERK2 | IC50 | 539.0 | nM | 10.1021/jm0102856 |
| Homo sapiens | Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) | IC50 | 539.0 | nM | 10.1021/jm0102856 |