| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3260658
Max Phase: Preclinical
Molecular Formula: C21H20N2O2S2
Molecular Weight: 396.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(/C=C/C(=O)c2cccs2)cc(/C=N/c2nccs2)c1O
Standard InChI: InChI=1S/C21H20N2O2S2/c1-21(2,3)16-12-14(6-7-17(24)18-5-4-9-26-18)11-15(19(16)25)13-23-20-22-8-10-27-20/h4-13,25H,1-3H3/b7-6+,23-13+
Standard InChI Key: WXDFPILKAONVTQ-IFYJTALQSA-N
Associated Targets(non-human)
Brugia malayi 1377 Activities
Meriones unguiculatus 417 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mastomys coucha 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 396.54 | Molecular Weight (Monoisotopic): 396.0966 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 0.28 | CX LogP: 6.26 | CX LogD: 6.25 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -1.03 |
References
| 1. Sashidhara KV, Rao KB, Kushwaha V, Modukuri RK, Verma R, Murthy PK.. (2014) Synthesis and antifilarial activity of chalcone-thiazole derivatives against a human lymphatic filarial parasite, Brugia malayi., 81 [PMID:24863844] [10.1016/j.ejmech.2014.05.029] |
Source
Source(1):