| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2285709
Max Phase: Preclinical
Molecular Formula: C14H15NO4S
Molecular Weight: 293.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C14H15NO4S/c1-8-15-12(13(20-8)14(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,1-4H3
Standard InChI Key: GRMTYYKDYIMDBW-UHFFFAOYSA-N
Associated Targets(non-human)
Myzus persicae 1112 Activities
Empoasca fabae 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 293.34 | Molecular Weight (Monoisotopic): 293.0722 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.45 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.09 |
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):