| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989298
Max Phase: Preclinical
Molecular Formula: C14H19N3O2S
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc2c(NC(C(=O)O)C(C)C)nc(C)nc2s1
Standard InChI: InChI=1S/C14H19N3O2S/c1-5-9-6-10-12(15-8(4)16-13(10)20-9)17-11(7(2)3)14(18)19/h6-7,11H,5H2,1-4H3,(H,18,19)(H,15,16,17)
Standard InChI Key: MRPLEKGIFQYYIV-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: 293.39 | Molecular Weight (Monoisotopic): 293.1198 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 5.44 | CX LogP: 2.91 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -1.62 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):