3,6 Bismethyl(Thiocyclo)Alanyltryptophyl
AlkaPlorer ID: AK077193
Synonym: None
IUPAC Name: (3S,6S)-3-(1H-indol-3-ylmethyl)-6-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
Structure
SMILES: CS[C@]1(C)N=C(O)[C@](CC2=CNC3=CC=CC=C23)(SC)N=C1O
InChI: InChI=1S/C16H19N3O2S2/c1-15(22-2)13(20)19-16(23-3,14(21)18-15)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t15-,16-/m0/s1
InChIKey: WZCXTZDWTILORX-HOTGVXAUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nectria inventa | Nectria | Nectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 349.4810000000001
TPSA？: 80.97
MolLogP？: 3.775500000000002
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 | Jurkat | IC50 | nan | None | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 50000.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei rhodesiense | Rhodesain | IC50 | nan | None | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | IC50 | nan | None | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | Ratio IC50 | nan | None | 10.1016/j.bmc.2010.02.034 |