| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287848
Max Phase: Preclinical
Molecular Formula: C21H20O8
Molecular Weight: 400.38
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Standard InChI: InChI=1S/C21H20O8/c22-10-16-18(24)19(25)20(26)21(29-16)27-12-6-7-13-14(11-4-2-1-3-5-11)9-17(23)28-15(13)8-12/h1-9,16,18-22,24-26H,10H2/t16-,18-,19+,20-,21-/m1/s1
Standard InChI Key: SGRGSGBBTICBSH-QNDFHXLGSA-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: 400.38 | Molecular Weight (Monoisotopic): 400.1158 | AlogP: 0.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 129.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 1.19 |
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):