| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280927
Max Phase: Preclinical
Molecular Formula: C20H18O3
Molecular Weight: 306.36
Associated Items:
Representations
Canonical SMILES: CC(C)=CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1
Standard InChI: InChI=1S/C20H18O3/c1-14(2)10-11-22-16-8-9-17-18(15-6-4-3-5-7-15)13-20(21)23-19(17)12-16/h3-10,12-13H,11H2,1-2H3
Standard InChI Key: ABLWAGJMSKIPNA-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
Molecule Features
| Natural Product: Yes | 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: 306.36 | Molecular Weight (Monoisotopic): 306.1256 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: 0.44 |
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):