| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989297
Max Phase: Preclinical
Molecular Formula: C18H20N4O2S2
Molecular Weight: 388.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1
Standard InChI: InChI=1S/C18H20N4O2S2/c1-3-24-18(23)22-8-6-21(7-9-22)16-15-13(14-5-4-10-25-14)11-26-17(15)20-12(2)19-16/h4-5,10-11H,3,6-9H2,1-2H3
Standard InChI Key: XSCZDONATHLEHY-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: 388.52 | Molecular Weight (Monoisotopic): 388.1028 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -2.39 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):