| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203525
Max Phase: Preclinical
Molecular Formula: C27H25N3O4
Molecular Weight: 455.51
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC1=C(OC(=O)CCc2cn(-c3ccc(C)cc3)nn2)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C27H25N3O4/c1-17(2)8-14-23-25(32)21-6-4-5-7-22(21)26(33)27(23)34-24(31)15-11-19-16-30(29-28-19)20-12-9-18(3)10-13-20/h4-10,12-13,16H,11,14-15H2,1-3H3
Standard InChI Key: LTTDTKBPUHUMSE-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: 455.51 | Molecular Weight (Monoisotopic): 455.1845 | AlogP: 4.74 | #Rotatable Bonds: 7 |
| 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: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.09 |
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):