| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3989307
Max Phase: Preclinical
Molecular Formula: C13H14N6S2
Molecular Weight: 318.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(CSc2nnc[nH]2)nc2sc3c(c12)CCCC3
Standard InChI: InChI=1S/C13H14N6S2/c14-11-10-7-3-1-2-4-8(7)21-12(10)18-9(17-11)5-20-13-15-6-16-19-13/h6H,1-5H2,(H2,14,17,18)(H,15,16,19)
Standard InChI Key: BVKPDGYXRQLSGE-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: 318.43 | Molecular Weight (Monoisotopic): 318.0721 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 3.21 | CX LogP: 2.57 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -2.67 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):