| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4160652
Max Phase: Preclinical
Molecular Formula: C13H15N3O2S
Molecular Weight: 277.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCc1nc(N)c2c3c(sc2n1)CCC3
Standard InChI: InChI=1S/C13H15N3O2S/c1-18-10(17)6-5-9-15-12(14)11-7-3-2-4-8(7)19-13(11)16-9/h2-6H2,1H3,(H2,14,15,16)
Standard InChI Key: GEPAGQYEQDIWHI-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: 277.35 | Molecular Weight (Monoisotopic): 277.0885 | AlogP: 1.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.78 |
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):