| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3978673
Max Phase: Preclinical
Molecular Formula: C19H25BrN4O3S
Molecular Weight: 469.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)c1
Standard InChI: InChI=1S/C19H25BrN4O3S/c1-14(2)23-12-18(22-13-23)28(26,27)24-9-7-16(8-10-24)19(25)21-11-15-3-5-17(20)6-4-15/h3-6,12-14,16H,7-11H2,1-2H3,(H,21,25)
Standard InChI Key: OCQRTSGCRLYJOK-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: 469.41 | Molecular Weight (Monoisotopic): 468.0831 | AlogP: 2.94 | #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: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.76 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):