| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2441622
Max Phase: Preclinical
Molecular Formula: C18H23N3O8S
Molecular Weight: 441.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C18H23N3O8S/c22-14(20-13(10-30)16(25)19-8-15(23)24)7-6-12(17(26)27)21-18(28)29-9-11-4-2-1-3-5-11/h1-5,12-13,30H,6-10H2,(H,19,25)(H,20,22)(H,21,28)(H,23,24)(H,26,27)
Standard InChI Key: DOVWPKZUJKQEEA-UHFFFAOYSA-N
Associated Targets(Human)
PBMC 10003 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Burkholderia thailandensis 182 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.46 | Molecular Weight (Monoisotopic): 441.1206 | AlogP: -0.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 171.13 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: -0.36 | CX LogD: -6.99 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -0.05 |
References
| 1. Edagwa B, Wang Y, Narayanasamy P.. (2013) Synthesis of azide derivative and discovery of glyoxalase pathway inhibitor against pathogenic bacteria., 23 (22): [PMID:24076169] [10.1016/j.bmcl.2013.09.011] |
Source
Source(1):