| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761991
Max Phase: Preclinical
Molecular Formula: C25H25N5O4S
Molecular Weight: 491.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN1C(=O)/C(=C/c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)S/C1=N\c1ccccc1
Standard InChI: InChI=1S/C25H25N5O4S/c1-3-13-29-24(31)22(35-25(29)27-20-7-5-4-6-8-20)16-19-9-11-21(12-10-19)34-15-14-28-18(2)26-17-23(28)30(32)33/h4-12,16-17H,3,13-15H2,1-2H3/b22-16-,27-25-
Standard InChI Key: IXUWRBQUBMCMDY-ZOBKUTJXSA-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: 491.57 | Molecular Weight (Monoisotopic): 491.1627 | AlogP: 5.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 102.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.58 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.84 |
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):