| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3329475
Max Phase: Preclinical
Molecular Formula: C20H14N4S2
Molecular Weight: 374.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2nc3ccc(-c4ccc5nc(N)sc5c4)cc3s2)cc1
Standard InChI: InChI=1S/C20H14N4S2/c21-14-5-1-11(2-6-14)19-23-15-7-3-12(9-17(15)25-19)13-4-8-16-18(10-13)26-20(22)24-16/h1-10H,21H2,(H2,22,24)
Standard InChI Key: ZKXHHINXLMOEIN-UHFFFAOYSA-N
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 374.49 | Molecular Weight (Monoisotopic): 374.0660 | AlogP: 5.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.21 |
References
| 1. Kryshchyshyn A, Kaminskyy D, Grellier P, Lesyk R.. (2014) Trends in research of antitrypanosomal agents among synthetic heterocycles., 85 [PMID:25072876] [10.1016/j.ejmech.2014.07.092] |
Source
Source(1):