| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976054
Max Phase: Preclinical
Molecular Formula: C19H26N4O4S
Molecular Weight: 406.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)cc1
Standard InChI: InChI=1S/C19H26N4O4S/c1-3-22-13-18(20-14-22)28(25,26)23-11-9-15(10-12-23)19(24)21-16-5-7-17(8-6-16)27-4-2/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,21,24)
Standard InChI Key: KFMHXSFGVQOTIL-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: 406.51 | Molecular Weight (Monoisotopic): 406.1675 | AlogP: 2.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.49 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -2.09 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):