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ID: ALA2403414
Max Phase: Preclinical
Molecular Formula: C14H13ClN4O2S
Molecular Weight: 336.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCCn3ccnc3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C14H13ClN4O2S/c1-21-13(20)9-6-11-12(7-10(9)15)18-14(17-11)22-5-4-19-3-2-16-8-19/h2-3,6-8H,4-5H2,1H3,(H,17,18)
Standard InChI Key: QZZLFFJCJIBNNC-UHFFFAOYSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
Giardia intestinalis 1290 Activities
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Trichomonas vaginalis 2376 Activities
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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 |
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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: 336.80 | Molecular Weight (Monoisotopic): 336.0448 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 6.52 | CX LogP: 2.83 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.11 |
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):