| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284492
Max Phase: Preclinical
Molecular Formula: C28H34O5
Molecular Weight: 450.58
Associated Items:
Representations
Canonical SMILES: CCC(C)C(OC)c1c(OC)c(CC=C(C)C)c(OC)c2c(-c3ccccc3)cc(=O)oc12
Standard InChI: InChI=1S/C28H34O5/c1-8-18(4)25(30-5)24-27(32-7)20(15-14-17(2)3)26(31-6)23-21(16-22(29)33-28(23)24)19-12-10-9-11-13-19/h9-14,16,18,25H,8,15H2,1-7H3
Standard InChI Key: ZQCRORRTSHHAJZ-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 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: 450.58 | Molecular Weight (Monoisotopic): 450.2406 | AlogP: 6.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 1.11 |
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):