N-Deacetylkuanoniamine D; N2'-(3-Methyl-2-butenoyl)
AlkaPlorer ID: AK059786
Synonym: Dehydrokuanoniamine B
IUPAC Name: 3-methyl-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]but-2-enamide
Structure
SMILES: CC(C)=CC(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SC=N2
InChI: InChI=1S/C23H20N4OS/c1-13(2)11-18(28)24-9-8-16-20-19-15(14-5-3-4-6-17(14)27-20)7-10-25-21(19)22-23(16)29-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H,24,28)
InChIKey: MNFNXENJKFDCLJ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| Pentaceras australe | Pentaceras | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 400.5070000000001
TPSA？: 70.4
MolLogP？: 6.033700000000004
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-375 | IC50 | 11800.0 | nM | 10.1021/np400284z |
| Homo sapiens | DNA topoisomerase II | IC90 | 115000.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 8300.0 | nM | 10.1021/jm00048a017 |
| Homo sapiens | HCT-116 | IC50 | 14400.0 | nM | 10.1021/np400284z |
| Homo sapiens | SW480 | IC50 | 8020.0 | nM | 10.1021/np400284z |
| None | ADMET | IC50 | 80000.0 | nM | 10.1021/jm00048a017 |
| None | NON-PROTEIN TARGET | Ratio | 1.0 | None | 10.1021/jm00048a017 |
| None | Unchecked | K | 100.0 | uM | 10.1021/jm00048a017 |