| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983097
Max Phase: Preclinical
Molecular Formula: C16H19BrN4O5S
Molecular Weight: 459.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC
Standard InChI: InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)
Standard InChI Key: MICNYUJMEYAOJU-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrolipoyl dehydrogenase 124 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: 459.32 | Molecular Weight (Monoisotopic): 458.0260 | AlogP: 1.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 1.26 | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.69 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):