| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4168378
Max Phase: Preclinical
Molecular Formula: C12H10N2O3S
Molecular Weight: 262.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C\c1nc2sc3c(c2c(=O)[nH]1)CCC3
Standard InChI: InChI=1S/C12H10N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h4-5H,1-3H2,(H,15,16)(H,13,14,17)/b5-4-
Standard InChI Key: YWWAIYPSKRSMGH-PLNGDYQASA-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: 262.29 | Molecular Weight (Monoisotopic): 262.0412 | AlogP: 1.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.05 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 1.16 | CX LogP: 2.04 | CX LogD: -1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.51 |
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):