| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2403411
Max Phase: Preclinical
Molecular Formula: C13H13ClN4S
Molecular Weight: 292.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCCn2ccnc2)nc2cc(Cl)ccc21
Standard InChI: InChI=1S/C13H13ClN4S/c1-17-12-3-2-10(14)8-11(12)16-13(17)19-7-6-18-5-4-15-9-18/h2-5,8-9H,6-7H2,1H3
Standard InChI Key: DOEWSHMNLZMUGV-UHFFFAOYSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
Giardia intestinalis 1290 Activities
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Trichomonas vaginalis 2376 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: 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 |
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Properties
| Molecular Weight: 292.80 | Molecular Weight (Monoisotopic): 292.0549 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 3.05 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.63 |
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):