| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4167904
Max Phase: Preclinical
Molecular Formula: C14H16N2O3S
Molecular Weight: 292.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCc1nc(OC)c2c3c(sc2n1)CCC3
Standard InChI: InChI=1S/C14H16N2O3S/c1-18-11(17)7-6-10-15-13(19-2)12-8-4-3-5-9(8)20-14(12)16-10/h3-7H2,1-2H3
Standard InChI Key: LMADPCLRSGVBAW-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: 292.36 | Molecular Weight (Monoisotopic): 292.0882 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.00 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.75 |
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):