| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474537
Max Phase: Preclinical
Molecular Formula: C16H13ClN4O3S
Molecular Weight: 376.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3ccncc3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C16H13ClN4O3S/c1-24-15(23)10-6-12-13(7-11(10)17)21-16(20-12)25-8-14(22)19-9-2-4-18-5-3-9/h2-7H,8H2,1H3,(H,20,21)(H,18,19,22)
Standard InChI Key: GSTXMMIJIYCOEQ-UHFFFAOYSA-N
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
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: 376.83 | Molecular Weight (Monoisotopic): 376.0397 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 5.65 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -2.25 |
References
| 1. Velázquez-López JM, Hernández-Campos A, Yépez-Mulia L, Téllez-Valencia A, Flores-Carrillo P, Nieto-Meneses R, Castillo R.. (2016) Synthesis and trypanocidal activity of novel benzimidazole derivatives., 26 (17): [PMID:27503677] [10.1016/j.bmcl.2015.08.018] |
Source
Source(1):