| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283632
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2[C@@H](CC[C@@H](O)C2(C)C)[C@]1(C)COc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C24H30O4/c1-15-5-9-18-19(10-11-21(25)23(18,2)3)24(15,4)14-27-17-8-6-16-7-12-22(26)28-20(16)13-17/h5-8,12-13,18-19,21,25H,9-11,14H2,1-4H3/t18-,19+,21+,24+/m0/s1
Standard InChI Key: SFOGGSRHTFZOTM-YWQGAKJTSA-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: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 1.75 |
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):