| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780706
Max Phase: Preclinical
Molecular Formula: C26H27N5O4S
Molecular Weight: 505.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)cc1
Standard InChI: InChI=1S/C26H27N5O4S/c1-18(2)17-30-25(32)23(36-26(30)28-21-7-5-4-6-8-21)15-20-9-11-22(12-10-20)35-14-13-29-19(3)27-16-24(29)31(33)34/h4-12,15-16,18H,13-14,17H2,1-3H3/b23-15-,28-26-
Standard InChI Key: XHEVWBCDIYNUIP-YPRVEJFFSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 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: 505.60 | Molecular Weight (Monoisotopic): 505.1784 | AlogP: 5.44 | #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: 3.42 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.78 |
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):