| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4162246
Max Phase: Preclinical
Molecular Formula: C13H14N2O3
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCc1nc2ccccc2c(=O)[nH]1
Standard InChI: InChI=1S/C13H14N2O3/c16-12(17)8-4-3-7-11-14-10-6-2-1-5-9(10)13(18)15-11/h1-2,5-6H,3-4,7-8H2,(H,16,17)(H,14,15,18)
Standard InChI Key: JNUNRWYIYUBMPT-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: 246.27 | Molecular Weight (Monoisotopic): 246.1004 | AlogP: 1.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.05 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 5.88 | CX LogP: 0.56 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.69 |
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):