| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459571
Max Phase: Preclinical
Molecular Formula: C16H12ClN5O5S
Molecular Weight: 421.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cn3)[nH]c2cc1Cl
Standard InChI: InChI=1S/C16H12ClN5O5S/c1-27-15(24)9-4-11-12(5-10(9)17)20-16(19-11)28-7-14(23)21-13-3-2-8(6-18-13)22(25)26/h2-6H,7H2,1H3,(H,19,20)(H,18,21,23)
Standard InChI Key: QHJNXMRKFMHLOT-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: 421.82 | Molecular Weight (Monoisotopic): 421.0248 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 3.08 | CX LogP: 3.10 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -2.44 |
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):