| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3393119
Max Phase: Preclinical
Molecular Formula: C10H11N3S
Molecular Weight: 205.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N)sc1-c1ccc(N)cc1
Standard InChI: InChI=1S/C10H11N3S/c1-6-9(14-10(12)13-6)7-2-4-8(11)5-3-7/h2-5H,11H2,1H3,(H2,12,13)
Standard InChI Key: BEAUMUVRUVYYNY-UHFFFAOYSA-N
Associated Targets(non-human)
Apical membrane antigen 1 72 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: 205.29 | Molecular Weight (Monoisotopic): 205.0674 | AlogP: 2.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -1.14 |
References
| 1. Ge X, MacRaild CA, Devine SM, Debono CO, Wang G, Scammells PJ, Scanlon MJ, Anders RF, Foley M, Norton RS.. (2014) Ligand-induced conformational change of Plasmodium falciparum AMA1 detected using 19F NMR., 57 (15): [PMID:25068708] [10.1021/jm500390g] |
Source
Source(1):