| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270010
Max Phase: Preclinical
Molecular Formula: C11H9F3N2S
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cccc(C(F)(F)F)c2)c(=N)s1
Standard InChI: InChI=1S/C11H9F3N2S/c1-7-6-16(10(15)17-7)9-4-2-3-8(5-9)11(12,13)14/h2-6,15H,1H3
Standard InChI Key: QWMCDFGURPBMNF-UHFFFAOYSA-N
Associated Targets(non-human)
Ipomoea nil 52 Activities
Abutilon theophrasti 831 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Echinochloa frumentacea 115 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 258.27 | Molecular Weight (Monoisotopic): 258.0439 | AlogP: 3.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 3.57 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.78 |
References
| 1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S. (2006) Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—, 31 (3): [10.1584/jpestics.31.305] |
Source
Source(1):