| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547418
Max Phase: Preclinical
Molecular Formula: C15H16N4OS
Molecular Weight: 300.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cnc2[nH]cc(-c3csc(CN4CCOCC4)n3)c2c1
Standard InChI: InChI=1S/C15H16N4OS/c1-2-11-12(8-17-15(11)16-3-1)13-10-21-14(18-13)9-19-4-6-20-7-5-19/h1-3,8,10H,4-7,9H2,(H,16,17)
Standard InChI Key: PUNIZJHRLRZAIP-UHFFFAOYSA-N
Associated Targets(Human)
7,8-dihydro-8-oxoguanine triphosphatase 280 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 300.39 | Molecular Weight (Monoisotopic): 300.1045 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 5.51 | CX LogP: 1.71 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -2.09 |
References
| 1. Wiedmer L, Schärer C, Spiliotopoulos D, Hürzeler M, Śledź P, Caflisch A.. (2019) Ligand retargeting by binding site analogy., 175 [PMID:31077996] [10.1016/j.ejmech.2019.04.037] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):