WSS2218
AlkaPlorer ID: AK067815
Synonym: None
IUPAC Name: (3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C1O
InChI: InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey: ZRUGSOVQAHAWHC-GSLJADNHSA-N
Reference
New cyclic tetrapeptides from Nonomuraea sp. TA-0426 that inhibit glycine transporter type 1 (GlyT1)
PubChem CID: 44572036
LOTUS: LTS0103262
SuperNatural Ⅲ: SN0478575-01
NPASS: NPC25565
{NPAtlas: NPA016971
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: 486.65700000000027
TPSA？: 130.36
MolLogP？: 5.681400000000005
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | T98G | IC50 | 21.2 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | 29.6 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | 226.0 | nM | 10.1016/j.bmcl.2008.10.104 |