| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280866
Max Phase: Preclinical
Molecular Formula: C16H11NO4
Molecular Weight: 281.27
Associated Items:
Representations
Canonical SMILES: Nc1ccc2oc(=O)c(-c3ccc4c(c3)OCO4)cc2c1
Standard InChI: InChI=1S/C16H11NO4/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7H,8,17H2
Standard InChI Key: LFRXARPFKGXIHP-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: 281.27 | Molecular Weight (Monoisotopic): 281.0688 | AlogP: 2.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.49 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -0.02 |
References
| 1. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V.. (2020) Natural and synthetic coumarins as antileishmanial agents: A review., 203 [PMID:32668302] [10.1016/j.ejmech.2020.112514] |
Source
Source(1):