| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984076
Max Phase: Preclinical
Molecular Formula: C19H24N4O5S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
Standard InChI: InChI=1S/C19H24N4O5S/c1-2-22-12-18(20-13-22)29(25,26)23-7-5-14(6-8-23)19(24)21-15-3-4-16-17(11-15)28-10-9-27-16/h3-4,11-14H,2,5-10H2,1H3,(H,21,24)
Standard InChI Key: BSYIDZDUNRTBIE-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: 420.49 | Molecular Weight (Monoisotopic): 420.1467 | AlogP: 1.71 | #Rotatable Bonds: 5 |
| 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: 2.49 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: -2.00 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):