| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3902439
Max Phase: Preclinical
Molecular Formula: C6H5N3OS
Molecular Weight: 167.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(O)ccc2nsnc12
Standard InChI: InChI=1S/C6H5N3OS/c7-5-4(10)2-1-3-6(5)9-11-8-3/h1-2,10H,7H2
Standard InChI Key: PFZFOLWGDZOUIU-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex 54 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: 167.19 | Molecular Weight (Monoisotopic): 167.0153 | AlogP: 0.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.59 | CX Basic pKa: 1.14 | CX LogP: 0.98 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.45 | Np Likeness Score: -1.12 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):