WSS2219
AlkaPlorer ID: AK067790
Synonym: None
IUPAC Name: (3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-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)[C@@H](C)O)N=C(O)[C@H]([C@@H](C)CC)N=C1O
InChI: InChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1
InChIKey: PCZVRCIZMAPKOI-HMHHHFJXSA-N
Reference
New cyclic tetrapeptides from Nonomuraea sp. TA-0426 that inhibit glycine transporter type 1 (GlyT1)
PubChem CID: 25154747
LOTUS: LTS0163155
SuperNatural Ⅲ: SN0282065-01
NPASS: NPC88267
{NPAtlas: NPA011918
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: 502.6560000000002
TPSA？: 150.59
MolLogP？: 4.652200000000003
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | T98G | IC50 | 3.5 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | 3.0 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | 278.0 | nM | 10.1016/j.bmcl.2008.10.104 |