| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981691
Max Phase: Preclinical
Molecular Formula: C22H32N4O4S
Molecular Weight: 448.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1
Standard InChI: InChI=1S/C22H32N4O4S/c1-16(2)25-14-21(24-15-25)31(28,29)26-11-9-19(10-12-26)22(27)23-13-18-5-7-20(8-6-18)30-17(3)4/h5-8,14-17,19H,9-13H2,1-4H3,(H,23,27)
Standard InChI Key: OYWOVVFAVVAXKI-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: 448.59 | Molecular Weight (Monoisotopic): 448.2144 | AlogP: 2.97 | #Rotatable Bonds: 8 |
| 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: 2.46 | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.70 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):