| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283937
Max Phase: Preclinical
Molecular Formula: C24H28O5
Molecular Weight: 396.48
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20+,22-,24-/m1/s1
Standard InChI Key: HIQLOIOGTRDMIW-LWSJSWBQSA-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: 396.48 | Molecular Weight (Monoisotopic): 396.1937 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: 2.09 |
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):