| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289409
Max Phase: Preclinical
Molecular Formula: C17H22N2O3S
Molecular Weight: 334.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C17H22N2O3S/c1-6-19(7-2)17(20)16-15(18-11(3)23-16)12-8-9-13(21-4)14(10-12)22-5/h8-10H,6-7H2,1-5H3
Standard InChI Key: WOFAKFSSIVGWHH-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 |
|---|
Properties
| Molecular Weight: 334.44 | Molecular Weight (Monoisotopic): 334.1351 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| 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: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.40 |
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):