88839-99-0
AlkaPlorer ID: AK031666
Synonym: 'Demethyloxyaaptamine.'
IUPAC Name: 11-methoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9(13),10-hexaen-12-one
Structure
SMILES: COC1=CC2=CC=NC3=CC=NC(=C23)C1=O
InChI: InChI=1S/C12H8N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6H,1H3
InChIKey: GANPHKNZVLUMPJ-UHFFFAOYSA-N
Reference
Aaptamines as sortase A inhibitors from the tropical sponge Aaptos aaptos
PubChem CID: 10036084
LOTUS: LTS0016126
SuperNatural Ⅲ: SN0100504
COCONUT: CNP0222490
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aaptos aaptos | Aaptos | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 212.208
TPSA？: 52.080000000000005
MolLogP？: 1.8134
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | ED50 | 4.2 | ug ml-1 | 10.1021/np0204592 |
| Homo sapiens | A549 | IC50 | 0.3 | ug.mL-1 | 10.1021/np990156g |
| Homo sapiens | A549 | IC50 | 5.2 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | HT-29 | IC50 | 1.5 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | HT-29 | IC50 | nan | None | 10.1021/np990156g |
| Homo sapiens | KM-20L2 | ED50 | 2.1 | ug ml-1 | 10.1021/np0204592 |
| Homo sapiens | NCI-H460 | ED50 | 2.3 | ug ml-1 | 10.1021/np0204592 |
| Homo sapiens | OVCAR-3 | ED50 | 0.39 | ug ml-1 | 10.1021/np0204592 |
| Homo sapiens | SF-295 | ED50 | 2.8 | ug ml-1 | 10.1021/np0204592 |
| Homo sapiens | SK-MEL-5 | ED50 | 1.0 | ug ml-1 | 10.1021/np0204592 |
| Mus musculus | P388 | ED50 | 0.31 | ug ml-1 | 10.1021/np0204592 |
| Mus musculus | P388 | IC50 | 0.01 | ug.mL-1 | 10.1021/np990156g |
| Mus musculus | P388 | IC50 | 1.6 | ug.mL-1 | 10.1021/np50096a015 |
| Staphylococcus aureus | Sortase A | IC50 | 20.1 | ug.mL-1 | 10.1016/j.bmcl.2007.08.007 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 25.0 | ug.mL-1 | 10.1016/j.bmcl.2007.08.007 |
| None | NON-PROTEIN TARGET | IC50 | 0.05 | ug.mL-1 | 10.1021/np50096a015 |
| None | NON-PROTEIN TARGET | IC50 | 0.1 | ug.mL-1 | 10.1021/np990156g |
| None | Unchecked | Activity | nan | None | 10.1021/np50096a015 |