| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981010
Max Phase: Preclinical
Molecular Formula: C20H28N4O3S
Molecular Weight: 404.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)c1
Standard InChI: InChI=1S/C20H28N4O3S/c1-15(2)23-13-19(22-14-23)28(26,27)24-9-7-18(8-10-24)20(25)21-12-17-6-4-5-16(3)11-17/h4-6,11,13-15,18H,7-10,12H2,1-3H3,(H,21,25)
Standard InChI Key: ZQFGZEIDQPGCGG-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: 404.54 | Molecular Weight (Monoisotopic): 404.1882 | AlogP: 2.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 5 | 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: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.85 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):