| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3971017
Max Phase: Preclinical
Molecular Formula: C18H23FN4O3S
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)c1
Standard InChI: InChI=1S/C18H23FN4O3S/c1-13(2)22-11-17(20-12-22)27(25,26)23-8-6-14(7-9-23)18(24)21-16-5-3-4-15(19)10-16/h3-5,10-14H,6-9H2,1-2H3,(H,21,24)
Standard InChI Key: CPKCLVPUXSBBKZ-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: 394.47 | Molecular Weight (Monoisotopic): 394.1475 | AlogP: 2.64 | #Rotatable Bonds: 5 |
| 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: 13.50 | CX Basic pKa: 2.46 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -2.20 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):