| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192681
Max Phase: Preclinical
Molecular Formula: C26H23N3O4
Molecular Weight: 441.49
Associated Items:
Representations
Canonical SMILES: CC(C)=CC1=C(OC(=O)CCc2cn(-c3ccc(C)cc3)nn2)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-9,11-12,14-15H,10,13H2,1-3H3
Standard InChI Key: MHWMIXYIHAJTNJ-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania braziliensis 1091 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: 441.49 | Molecular Weight (Monoisotopic): 441.1689 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.09 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.61 |
References
| 1. Gupta O, Pradhan T, Bhatia R, Monga V.. (2021) Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships., 223 [PMID:34171661] [10.1016/j.ejmech.2021.113606] |
Source
Source(1):