| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3933880
Max Phase: Preclinical
Molecular Formula: C6H3Br2N3S
Molecular Weight: 308.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(Br)cc(Br)c2nsnc12
Standard InChI: InChI=1S/C6H3Br2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2
Standard InChI Key: UNGCOFBQQGXJMM-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: 308.99 | Molecular Weight (Monoisotopic): 306.8414 | AlogP: 2.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.76 | Np Likeness Score: -1.13 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):