| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4167198
Max Phase: Preclinical
Molecular Formula: C12H11N3O5
Molecular Weight: 277.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
Standard InChI: InChI=1S/C12H11N3O5/c16-11(17)3-1-2-10-13-9-5-4-7(15(19)20)6-8(9)12(18)14-10/h4-6H,1-3H2,(H,16,17)(H,13,14,18)
Standard InChI Key: LBVUSBIEDUAOMZ-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: 277.24 | Molecular Weight (Monoisotopic): 277.0699 | AlogP: 1.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.19 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 4.01 | CX LogP: 0.11 | CX LogD: -2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -1.38 |
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):