| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799060
Max Phase: Preclinical
Molecular Formula: C27H23N5O4S2
Molecular Weight: 545.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccs3)C2=O)cc1
Standard InChI: InChI=1S/C27H23N5O4S2/c1-19-28-17-25(32(34)35)30(19)13-14-36-22-11-9-20(10-12-22)16-24-26(33)31(18-23-8-5-15-37-23)27(38-24)29-21-6-3-2-4-7-21/h2-12,15-17H,13-14,18H2,1H3/b24-16-,29-27-
Standard InChI Key: NIXVDHSOOKPORA-HVSIYQNKSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 545.65 | Molecular Weight (Monoisotopic): 545.1191 | AlogP: 6.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.86 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.39 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -2.11 |
References
| 1. Ansari MF,Inam A,Ahmad K,Fatima S,Agarwal SM,Azam A. (2020) Synthesis of metronidazole based thiazolidinone analogs as promising antiamoebic agents., 30 (23): [PMID:32927029] [10.1016/j.bmcl.2020.127549] |
Source
Source(1):