| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2403427
Max Phase: Preclinical
Molecular Formula: C12H11ClN4S
Molecular Weight: 278.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2[nH]c(SCCn3ccnc3)nc2c1
Standard InChI: InChI=1S/C12H11ClN4S/c13-9-1-2-10-11(7-9)16-12(15-10)18-6-5-17-4-3-14-8-17/h1-4,7-8H,5-6H2,(H,15,16)
Standard InChI Key: ZRPGPAQQLAYKJO-UHFFFAOYSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
Giardia intestinalis 1290 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichomonas vaginalis 2376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 278.77 | Molecular Weight (Monoisotopic): 278.0393 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 6.52 | CX LogP: 2.82 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -2.59 |
References
| 1. Pérez-Villanueva J, Hernández-Campos A, Yépez-Mulia L, Méndez-Cuesta C, Méndez-Lucio O, Hernández-Luis F, Castillo R.. (2013) Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives., 23 (14): [PMID:23731944] [10.1016/j.bmcl.2013.05.012] |
Source
Source(1):