| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286652
Max Phase: Preclinical
Molecular Formula: C19H22O8
Molecular Weight: 378.38
Associated Items:
Representations
Canonical SMILES: CC1CC(CC(C)(O)C(O)COc2ccc3ccc(=O)oc3c2O)OC1=O
Standard InChI: InChI=1S/C19H22O8/c1-10-7-12(26-18(10)23)8-19(2,24)14(20)9-25-13-5-3-11-4-6-15(21)27-17(11)16(13)22/h3-6,10,12,14,20,22,24H,7-9H2,1-2H3
Standard InChI Key: OPJWLDXATYWXSA-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 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: 378.38 | Molecular Weight (Monoisotopic): 378.1315 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: 2.04 |
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):