| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443924
Max Phase: Preclinical
Molecular Formula: C14H11N5O5S2
Molecular Weight: 393.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2nc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)[nH]c2c1
Standard InChI: InChI=1S/C14H11N5O5S2/c1-24-12(21)7-2-3-8-9(4-7)17-14(16-8)25-6-10(20)18-13-15-5-11(26-13)19(22)23/h2-5H,6H2,1H3,(H,16,17)(H,15,18,20)
Standard InChI Key: OTZYECAOOIJJJX-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: 393.41 | Molecular Weight (Monoisotopic): 393.0202 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.11 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.49 | CX Basic pKa: 3.71 | CX LogP: 2.63 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -2.57 |
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):