| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975252
Max Phase: Preclinical
Molecular Formula: C20H28N4O5S
Molecular Weight: 436.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC
Standard InChI: InChI=1S/C20H28N4O5S/c1-14(2)23-12-19(21-13-23)30(26,27)24-9-7-15(8-10-24)20(25)22-16-5-6-17(28-3)18(11-16)29-4/h5-6,11-15H,7-10H2,1-4H3,(H,22,25)
Standard InChI Key: KLSQCSGIFSNAJS-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: 436.53 | Molecular Weight (Monoisotopic): 436.1780 | AlogP: 2.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -1.66 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):