| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268587
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Associated Items:
Representations
Canonical SMILES: C=C(C)C(CC/C(C)=C/COc1cc(O)cc2oc(=O)ccc12)OO
Standard InChI: InChI=1S/C19H22O6/c1-12(2)16(25-22)6-4-13(3)8-9-23-17-10-14(20)11-18-15(17)5-7-19(21)24-18/h5,7-8,10-11,16,20,22H,1,4,6,9H2,2-3H3/b13-8+
Standard InChI Key: WUMPJBOGGVGFTH-MDWZMJQESA-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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 4.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.91 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 2.26 |
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):