| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468066
Max Phase: Preclinical
Molecular Formula: C22H14ClN5O4S2
Molecular Weight: 511.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2cc(Oc3cccc4ccccc34)c(Cl)cc2[nH]1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C22H14ClN5O4S2/c23-14-8-15-16(9-18(14)32-17-7-3-5-12-4-1-2-6-13(12)17)26-22(25-15)33-11-19(29)27-21-24-10-20(34-21)28(30)31/h1-10H,11H2,(H,25,26)(H,24,27,29)
Standard InChI Key: VAUQMHDVQIBXHF-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: 511.97 | Molecular Weight (Monoisotopic): 511.0176 | AlogP: 6.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.53 | CX Basic pKa: 4.46 | CX LogP: 5.72 | CX LogD: 5.49 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -2.14 |
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):