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ID: ALA2289711
Max Phase: Preclinical
Molecular Formula: C14H7F4NS2
Molecular Weight: 329.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CSc2nc3ccc(F)c(F)c3s2)cc1F
Standard InChI: InChI=1S/C14H7F4NS2/c15-8-2-1-7(5-10(8)17)6-20-14-19-11-4-3-9(16)12(18)13(11)21-14/h1-5H,6H2
Standard InChI Key: IAOONDPKNNROFN-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum gossypii 62 Activities
Dothiorella gregaria 66 Activities
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Botrytis cinerea 4183 Activities
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Rhizoctonia solani 2251 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 |
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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: 329.34 | Molecular Weight (Monoisotopic): 328.9956 | AlogP: 5.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.38 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -2.32 |
References
| 1. Huang W, Yang GF.. (2006) Microwave-assisted, one-pot syntheses and fungicidal activity of polyfluorinated 2-benzylthiobenzothiazoles., 14 (24): [PMID:17008103] [10.1016/j.bmc.2006.09.016] |
Source
Source(1):