| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989313
Max Phase: Preclinical
Molecular Formula: C13H10F3N3O4S
Molecular Weight: 361.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccnc1Nc1cc(C(=O)O)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H10F3N3O4S/c14-13(15,16)8-4-7(12(20)21)5-9(6-8)19-11-10(24(17,22)23)2-1-3-18-11/h1-6H,(H,18,19)(H,20,21)(H2,17,22,23)
Standard InChI Key: XFSIAMBQFQYHDM-UHFFFAOYSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 70331 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: 361.30 | Molecular Weight (Monoisotopic): 361.0344 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.38 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.61 | CX Basic pKa: 0.98 | CX LogP: 1.93 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.58 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):