| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3971377
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2nc(O)c(CNc3ccc4[nH]ncc4c3)cc2c1
Standard InChI: InChI=1S/C19H18N4O2/c1-2-25-16-4-6-17-12(9-16)7-14(19(24)22-17)10-20-15-3-5-18-13(8-15)11-21-23-18/h3-9,11,20H,2,10H2,1H3,(H,21,23)(H,22,24)
Standard InChI Key: NBGQYNQJTUXQCE-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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 3.15 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):