| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3971002
Max Phase: Preclinical
Molecular Formula: C17H24N4O3S2
Molecular Weight: 396.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1
Standard InChI: InChI=1S/C17H24N4O3S2/c1-13(2)20-11-16(19-12-20)26(23,24)21-7-5-14(6-8-21)17(22)18-10-15-4-3-9-25-15/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,18,22)
Standard InChI Key: HXWSKNLYHSCXIG-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: 396.54 | Molecular Weight (Monoisotopic): 396.1290 | AlogP: 2.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -2.40 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):