| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287396
Max Phase: Preclinical
Molecular Formula: C11H12N2O6
Molecular Weight: 268.23
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CCC(=O)O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C11H12N2O6/c1-19-7-2-3-8(9(6-7)13(17)18)12-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
Standard InChI Key: DBBWQXIPXFGNTL-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 268.23 | Molecular Weight (Monoisotopic): 268.0695 | AlogP: 1.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.13 | CX Basic pKa: | CX LogP: 0.82 | CX LogD: -2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -1.34 |
References
| 1. Kapil S, Singh PK, Silakari O.. (2018) An update on small molecule strategies targeting leishmaniasis., 157 [PMID:30099256] [10.1016/j.ejmech.2018.08.012] |
Source
Source(1):