| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3260651
Max Phase: Preclinical
Molecular Formula: C20H18N2O3S
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(/C=C/C(=O)c2ccco2)cc(/C=N/c2nccs2)c1O
Standard InChI: InChI=1S/C20H18N2O3S/c1-13(2)16-11-14(5-6-17(23)18-4-3-8-25-18)10-15(19(16)24)12-22-20-21-7-9-26-20/h3-13,24H,1-2H3/b6-5+,22-12+
Standard InChI Key: KQJBGKSAXADAFB-RIYRHGMWSA-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)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 366.44 | Molecular Weight (Monoisotopic): 366.1038 | AlogP: 5.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.80 | CX Basic pKa: 0.28 | CX LogP: 5.11 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -0.80 |
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):