| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289410
Max Phase: Preclinical
Molecular Formula: C15H18N2O3S
Molecular Weight: 306.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)N(C)C)cc1OC
Standard InChI: InChI=1S/C15H18N2O3S/c1-9-16-13(14(21-9)15(18)17(2)3)10-6-7-11(19-4)12(8-10)20-5/h6-8H,1-5H3
Standard InChI Key: SUEPNAVVAKUAOL-UHFFFAOYSA-N
Associated Targets(non-human)
Myzus persicae 1112 Activities
Empoasca fabae 22 Activities
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Phytophthora infestans 820 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 |
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Properties
| Molecular Weight: 306.39 | Molecular Weight (Monoisotopic): 306.1038 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.01 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.35 |
References
| 1. Liu CL, Li L, Li ZM.. (2004) Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives., 12 (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050] |
Source
Source(1):