| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792022
Max Phase: Preclinical
Molecular Formula: C29H25N5O4S
Molecular Weight: 539.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
Standard InChI: InChI=1S/C29H25N5O4S/c1-21-30-19-27(34(36)37)32(21)16-17-38-25-14-12-22(13-15-25)18-26-28(35)33(20-23-8-4-2-5-9-23)29(39-26)31-24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3/b26-18-,31-29-
Standard InChI Key: YYYLRGFHYMQMOJ-HPTASCEQSA-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: 539.62 | Molecular Weight (Monoisotopic): 539.1627 | AlogP: 5.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.47 | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -1.71 |
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):