| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983497
Max Phase: Preclinical
Molecular Formula: C20H23N5O4S
Molecular Weight: 429.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1
Standard InChI: InChI=1S/C20H23N5O4S/c1-2-24-13-19(21-14-24)30(27,28)25-10-7-15(8-11-25)20(26)23-17-5-3-4-16(12-17)18-6-9-22-29-18/h3-6,9,12-15H,2,7-8,10-11H2,1H3,(H,23,26)
Standard InChI Key: NHRIWFBGYCNGQC-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: 429.50 | Molecular Weight (Monoisotopic): 429.1471 | AlogP: 2.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 2.49 | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -2.22 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):