| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3260656
Max Phase: Preclinical
Molecular Formula: C24H24N2O3S
Molecular Weight: 420.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2cc(/C=N/c3nccs3)c(O)c(C(C)(C)C)c2)cc1
Standard InChI: InChI=1S/C24H24N2O3S/c1-24(2,3)20-14-16(5-10-21(27)17-6-8-19(29-4)9-7-17)13-18(22(20)28)15-26-23-25-11-12-30-23/h5-15,28H,1-4H3/b10-5+,26-15+
Standard InChI Key: UEDWYGVLUBPSPP-IGWQBUHKSA-N
Associated Targets(non-human)
Brugia malayi 1377 Activities
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: 420.53 | Molecular Weight (Monoisotopic): 420.1508 | AlogP: 5.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 0.28 | CX LogP: 6.19 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -0.67 |
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):