| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220651
Max Phase: Preclinical
Molecular Formula: C25H48IN3O2
Molecular Weight: 422.68
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCC(C)Nc1c(NCC[N+](C)(C)C)c(=O)c1=O.[I-]
Standard InChI: InChI=1S/C25H47N3O2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)27-23-22(24(29)25(23)30)26-19-20-28(3,4)5;/h21H,6-20H2,1-5H3,(H-,26,27,29,30);1H
Standard InChI Key: ASXZFLMDZIOWGA-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania infantum 5912 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: 422.68 | Molecular Weight (Monoisotopic): 422.3741 | AlogP: 5.29 | #Rotatable Bonds: 19 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 0.15 |
References
| 1. Chasák J, Šlachtová V, Urban M, Brulíková L.. (2021) Squaric acid analogues in medicinal chemistry., 209 [PMID:33035923] [10.1016/j.ejmech.2020.112872] |
Source
Source(1):