| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777470
Max Phase: Preclinical
Molecular Formula: C24H23N5O5S
Molecular Weight: 493.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCO)C2=O)cc1
Standard InChI: InChI=1S/C24H23N5O5S/c1-17-25-16-22(29(32)33)27(17)12-14-34-20-9-7-18(8-10-20)15-21-23(31)28(11-13-30)24(35-21)26-19-5-3-2-4-6-19/h2-10,15-16,30H,11-14H2,1H3/b21-15-,26-24-
Standard InChI Key: PODSXHZXRCXWGF-BNUIPMERSA-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: 493.55 | Molecular Weight (Monoisotopic): 493.1420 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.56 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.70 |
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):