WSS2217
AlkaPlorer ID: AK067823
Synonym: None
IUPAC Name: (3S,6S,9S,12S)-3-benzyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-9,12-di(propan-2-yl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Structure
SMILES: CC(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(C)C)N=C1O
InChI: InChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1
InChIKey: CXMBFUMTPNXCMT-HDHGSYJOSA-N
Reference
New cyclic tetrapeptides from Nonomuraea sp. TA-0426 that inhibit glycine transporter type 1 (GlyT1)
PubChem CID: 44572035
LOTUS: LTS0085872
SuperNatural Ⅲ: SN0058267-01
NPASS: NPC194390
{NPAtlas: NPA017279
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: 474.6020000000002
TPSA？: 150.59
MolLogP？: 3.8720000000000026
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 | 4.0 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 1 | IC50 | 11.1 | nM | 10.1016/j.bmcl.2008.10.104 |
| Rattus norvegicus | Galanin receptor 2 | IC50 | 542.0 | nM | 10.1016/j.bmcl.2008.10.104 |