N-Deacetylkuanoniamine D; N2'-Tigloyl
AlkaPlorer ID: AK294502
Synonym: Dehydrokuanoniamine F
IUPAC Name: (E)-2-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: C/C=C(\C)C(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SC=N2
InChI: InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+
InChIKey: XXJNWQJWTGMXFZ-QLKAYGNNSA-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 | 10000.0 | nM | 10.1021/np400284z |
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/np400284z |
| Homo sapiens | SW480 | IC50 | 3300.0 | nM | 10.1021/np400284z |