| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174063
Max Phase: Preclinical
Molecular Formula: C12H12N2O4S
Molecular Weight: 280.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1nc2sc3c(c2c(=O)[nH]1)CCOC3
Standard InChI: InChI=1S/C12H12N2O4S/c15-9(16)2-1-8-13-11(17)10-6-3-4-18-5-7(6)19-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
Standard InChI Key: SESOYVFDZGKLHD-UHFFFAOYSA-N
Associated Targets(non-human)
exoS Exoenzyme S (87 Activities)
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: 280.30 | Molecular Weight (Monoisotopic): 280.0518 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.28 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 2.44 | CX LogP: 0.42 | CX LogD: -2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.59 |
References
| 1. Saleeb M, Sundin C, Aglar Ö, Pinto AF, Ebrahimi M, Forsberg Å, Schüler H, Elofsson M.. (2018) Structure-activity relationships for inhibitors of Pseudomonas aeruginosa exoenzyme S ADP-ribosyltransferase activity., 143 [PMID:29207339] [10.1016/j.ejmech.2017.11.036] |
Source
Source(1):