WSS2220
AlkaPlorer ID: AK067724
Synonym: None
IUPAC Name: (2S)-2-[(2S,5S,8S,11S)-5-benzyl-8,11-bis[(2S)-butan-2-yl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]-3-oxobutane-1-sulfonic acid
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@H](CS(=O)(=O)O)C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChI: InChI=1S/C27H40N4O8S/c1-6-15(3)21-25(34)30-22(16(4)7-2)26(35)31-23(19(17(5)32)14-40(37,38)39)27(36)28-20(24(33)29-21)13-18-11-9-8-10-12-18/h8-12,15-16,19-23H,6-7,13-14H2,1-5H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38,39)/t15-,16-,19+,20-,21-,22-,23-/m0/s1
InChIKey: YWMWRRNNRCIAAJ-WGPXQLEISA-N
Reference
PubChem CID: 24886452
LOTUS: LTS0249053
SuperNatural Ⅲ: SN0462175-01
NPASS: NPC254088
{NPAtlas: NPA011748
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nonomuraea sp. | Nonomuraea | Streptosporangiaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
| None | Nonomuraea | Streptosporangiaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 580.7040000000002
TPSA？: 187.84
MolLogP？: 0.3671000000000047
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | T98G | IC50 | 12.5 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | 20.4 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | 2260.0 | nM | 10.1016/j.bmcl.2008.10.104 |