| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989296
Max Phase: Preclinical
Molecular Formula: C20H27N5O5S
Molecular Weight: 449.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)NCC(=O)N4CCOCC4)cn23)CC1
Standard InChI: InChI=1S/C20H27N5O5S/c1-31(28,29)24-8-6-22(7-9-24)18-5-4-17-3-2-16(15-25(17)18)20(27)21-14-19(26)23-10-12-30-13-11-23/h2-5,15H,6-14H2,1H3,(H,21,27)
Standard InChI Key: FOVWUAIEAZEPSF-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: 449.53 | Molecular Weight (Monoisotopic): 449.1733 | AlogP: -0.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.61 | CX LogP: -1.65 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.87 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):