| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280745
Max Phase: Preclinical
Molecular Formula: C27H30O5
Molecular Weight: 434.53
Associated Items:
Representations
Canonical SMILES: CCC(C)C(=O)c1c(OC)c(CC=C(C)C)c(OC)c2c(-c3ccccc3)cc(=O)oc12
Standard InChI: InChI=1S/C27H30O5/c1-7-17(4)24(29)23-26(31-6)19(14-13-16(2)3)25(30-5)22-20(15-21(28)32-27(22)23)18-11-9-8-10-12-18/h8-13,15,17H,7,14H2,1-6H3
Standard InChI Key: JQYIGARBWRUMJK-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: 434.53 | Molecular Weight (Monoisotopic): 434.2093 | AlogP: 6.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.74 | 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: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 1.45 |
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):