| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989308
Max Phase: Preclinical
Molecular Formula: C19H25FN4O3S
Molecular Weight: 408.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc3c(F)cc(C(=O)NC4CCCC4)cn23)CC1
Standard InChI: InChI=1S/C19H25FN4O3S/c1-28(26,27)23-10-8-22(9-11-23)18-7-6-17-16(20)12-14(13-24(17)18)19(25)21-15-4-2-3-5-15/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,21,25)
Standard InChI Key: DOCCXFVGJBHKIV-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: 408.50 | Molecular Weight (Monoisotopic): 408.1631 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: 0.39 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -1.71 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):