Aaptamine; Di-O-de-Me
AlkaPlorer ID: AK063400
Synonym: Dide-O-methylaaptamine
IUPAC Name: 12-hydroxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one
Structure
SMILES: OC1=CC2=C3C(=NC=C2)C=CNC3=C1O
InChI: InChI=1S/C11H8N2O2/c14-8-5-6-1-3-12-7-2-4-13-10(9(6)7)11(8)15/h1-5,13-15H
InChIKey: ZLLLBEQWLHKRLA-UHFFFAOYSA-N
Reference
Aaptamines as sortase A inhibitors from the tropical sponge Aaptos aaptos
CAS: 342882-90-0
LOTUS: LTS0002315
NPASS: NPC18348
COCONUT: CNP0173112
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aaptos suberitoides | Aaptos | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Aaptos | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Aaptos aaptos | Aaptos | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 200.197
TPSA？: 65.38000000000001
MolLogP？: 2.0422
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 6.7 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | HeLa | IC50 | 1.4 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |
| Homo sapiens | HT-29 | IC50 | 2.2 | ug.mL-1 | 10.1021/np50096a015 |
| Mus musculus | L5178Y | GI | 100.0 | % | 10.1021/np300794b |
| Mus musculus | L5178Y | IC50 | 900.0 | nM | 10.1021/np300794b |
| Mus musculus | P388 | IC50 | 0.3 | ug.mL-1 | 10.1021/np50096a015 |
| Staphylococcus aureus | Sortase A | IC50 | 17.2 | 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 | 1.2 | ug.mL-1 | 10.1021/np50096a015 |
| None | Unchecked | Activity | nan | None | 10.1021/np50096a015 |
| None | Unchecked | IC50 | 1.9 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |
| None | Unchecked | IC50 | 2.0 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |
| None | Unchecked | IC50 | 2.1 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |
| None | Unchecked | IC50 | 2.3 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |
| None | Unchecked | IC50 | 12.0 | ug.mL-1 | 10.1016/j.bmcl.2010.04.029 |