| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638319
Max Phase: Preclinical
Molecular Formula: C16H16N2O5S
Molecular Weight: 348.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2O)cc1
Standard InChI: InChI=1S/C16H16N2O5S/c1-10(19)17-12-3-6-14(7-4-12)24(22,23)16-8-5-13(9-15(16)21)18-11(2)20/h3-9,21H,1-2H3,(H,17,19)(H,18,20)
Standard InChI Key: QOKAIGJSVJXPKD-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium leprae 477 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 348.38 | Molecular Weight (Monoisotopic): 348.0780 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.13 |
References
| 1. Bera S, Mondal D.. (2019) Insights of synthetic analogues of anti-leprosy agents., 27 (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032] |
Source
Source(1):