| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2142525
Max Phase: Preclinical
Molecular Formula: C16H12ClN5O5S
Molecular Weight: 421.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C16H12ClN5O5S/c1-28(26,27)11-3-4-12(17)13(7-11)20-16(23)10-2-5-14(15(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
Standard InChI Key: TVTMMDGOYVVVGL-UHFFFAOYSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 421.82 | Molecular Weight (Monoisotopic): 421.0248 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 137.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 1.45 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -2.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):