N-Deacetylkuanoniamine D; N2'-Ac
AlkaPlorer ID: AK043162
Synonym: Kuanoniamine D
IUPAC Name: N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]acetamide
Structure
SMILES: CC(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SC=N2
InChI: InChI=1S/C20H16N4OS/c1-11(25)21-8-7-14-17-16-13(12-4-2-3-5-15(12)24-17)6-9-22-18(16)19-20(14)26-10-23-19/h2-6,9-10,24H,7-8H2,1H3,(H,21,25)
InChIKey: GUSIRVISUKPQFL-UHFFFAOYSA-N
Reference
New pyridoacridine alkaloids from the purple morph of the ascidian Cystodytes dellechiajei
PubChem CID: 10067080
CAS: 133401-13-5
LOTUS: LTS0182430
NPASS: NPC173344
COCONUT: CNP0418931
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Cystodytes dellechiajei | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 360.4420000000001
TPSA？: 70.4
MolLogP？: 5.087400000000003
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia salina | Artemia salina | LC50 | 19.0 | ug.mL-1 | 10.1021/np9702704 |
| Bacillus subtilis | Bacillus subtilis | Activity | nan | None | 10.1021/np9702704 |
| Cladosporium cucumerinum | Cladosporium cucumerinum | Activity | nan | None | 10.1021/np9702704 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np9702704 |
| Escherichia coli | Escherichia coli | MIC | 2200.0 | nM | 10.1021/np900751k |
| Homo sapiens | DNA topoisomerase II | IC90 | 127000.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 7800.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HeLa | IC50 | 1.4 | ug.mL-1 | 10.1021/np9702704 |
| Homo sapiens | MONO-MAC-6 | IC50 | 0.8 | ug.mL-1 | 10.1021/np9702704 |
| Micrococcus luteus | Micrococcus luteus | MIC | 17400.0 | nM | 10.1021/np900751k |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 12.25 | ug.mL-1 | 10.1016/j.ejmech.2022.114173 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 34000.0 | nM | 10.1016/j.ejmech.2011.12.029 |
| Rattus norvegicus | Adenosine A1 receptor | Activity | 68.0 | % | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A1 receptor | Ki | 2940.0 | nM | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A2a receptor | Activity | 56.0 | % | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A2a receptor | Ki | 13700.0 | nM | 10.1021/np9702704 |
| Spodoptera littoralis | Spodoptera littoralis | LC50 | 59.0 | ppm | 10.1021/np9702704 |
| None | ADMET | IC50 | 88900.0 | nM | 10.1021/jm00048a017 |
| None | NON-PROTEIN TARGET | Ratio | 2.0 | None | 10.1021/jm00048a017 |
| None | Unchecked | Activity | 32.0 | % | 10.1021/np9702704 |
| None | Unchecked | Activity | nan | None | 10.1021/np9702704 |
| None | Unchecked | K | 62.0 | uM | 10.1021/jm00048a017 |