AIP I
AlkaPlorer ID: AK073948
Synonym: None
IUPAC Name: 2-[(3S,6S,9S,12S,15R)-15-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(=O)O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)[C@@H](N)CC2=CC=C(O)C=C2)[C@@H](C)O)CSC(=O)[C@H](CCSC)N=C1O
InChI: InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey: QPIROHVZMLYRNN-YRNJLPRFSA-N
Reference
Bacterial Interference Caused by Autoinducing Peptide Variants
PubChem CID: 10306730
LOTUS: LTS0250233
{NPAtlas: NPA010987
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | Staphylococcus | Staphylococcaceae | Bacillales | Bacilli | Bacillota | None | Bacteria |
Properties Information
Molecule Weight: 961.13
TPSA？: 369.21
MolLogP？: 3.700800000000008
Number of H-Donors: 12
Number of H-Acceptors: 15
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Staphylococcus aureus | Receptor-histidine kinase AgrC | ED50 | 10.2 | nM | 10.1021/acs.jmedchem.9b00798 |
| Staphylococcus aureus | Receptor-histidine kinase AgrC | IC50 | 3.1 | nM | 10.1021/acs.jmedchem.9b00798 |
| Staphylococcus aureus | Receptor-histidine kinase AgrC | IC50 | 3.4 | nM | 10.1021/acs.jmedchem.9b00798 |
| None | ADMET | EC50 | 28.0 | nM | 10.1021/jm3014635 |
| None | ADMET | EC50 | 26000.0 | nM | 10.1021/jm3014635 |
| None | Unchecked | ED50 | 28.0 | nM | 10.1021/acs.jmedchem.9b00798 |
| None | Unchecked | ED50 | 26000.0 | nM | 10.1021/acs.jmedchem.9b00798 |
| None | Unchecked | IC50 | 3.0 | nM | 10.1021/acs.jmedchem.9b00798 |
| None | Unchecked | IC50 | 3.0 | nM | 10.1021/jm3014635 |
| None | Unchecked | IC50 | 20.0 | nM | 10.1021/acs.jmedchem.6b00727 |
| None | Unchecked | IC50 | 25.0 | nM | 10.1021/acs.jmedchem.9b00798 |
| None | Unchecked | IC50 | 25.0 | nM | 10.1021/jm3014635 |