Shermilamine A; Debromo
AlkaPlorer ID: AK033695
Synonym: Shermilamine B, Debromoshermilamine A
IUPAC Name: N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]acetamide
Structure
SMILES: CC(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SCC(O)=N2
InChI: InChI=1S/C21H18N4O2S/c1-11(26)22-8-7-14-18-17-13(12-4-2-3-5-15(12)24-18)6-9-23-19(17)20-21(14)28-10-16(27)25-20/h2-6,9,24H,7-8,10H2,1H3,(H,22,26)(H,25,27)
InChIKey: IHFPKDUIXNIBMM-UHFFFAOYSA-N
Reference
New pyridoacridine alkaloids from the purple morph of the ascidian Cystodytes dellechiajei
PubChem CID: 9908435
CAS: 122271-41-4
LOTUS: LTS0105654
NPASS: NPC66699
COCONUT: CNP0309836
Source
Properties Information
Molecule Weight: 390.4680000000002
TPSA？: 90.1
MolLogP？: 5.171400000000004
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | MIC | 2000.0 | nM | 10.1021/np900751k |
| Homo sapiens | DNA topoisomerase II | IC90 | 118000.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 13800.0 | nM | 10.1021/jm00048a017 |
| Micrococcus luteus | Micrococcus luteus | MIC | 8000.0 | nM | 10.1021/np900751k |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 12.49 | ug.mL-1 | 10.1016/j.ejmech.2022.114173 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 32000.0 | nM | 10.1016/j.ejmech.2011.12.029 |
| None | ADMET | IC50 | 14900.0 | nM | 10.1021/jm00048a017 |
| None | NON-PROTEIN TARGET | Ratio | 1.0 | None | 10.1021/jm00048a017 |
| None | Unchecked | K | 100.0 | uM | 10.1021/jm00048a017 |